Benzyl 4-[(tert-butoxycarbonyl)sulfamoyl]piperazine-1-carboxylate
Formula:C17H25N3O6S
CAS:1000018-21-2
| Property | Value |
| Casrn | 1000018-21-2 |
| MolName | Benzyl 4-[(tert-butoxycarbonyl)sulfamoyl]piperazine-1-carboxylate |
| MolecularFormula | C17H25N3O6S |
| Smiles | CC(C)(C)OC(NS(N(CC1)CCN1C(OCc1ccccc1)=O)(=O)=O)=O |
| InChI | InChI=1S/C17H25N3O6S/c1-17(2,3)26-15(21)18-27(23,24)20-11-9-19(10-12-20)16(22)25-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,18,21) |
| InChIK | KUDXQVYDLHKECF-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 14f307486dc3cd99 |
| TotalMolweight | 399.467 |
| Molweight | 399.467 |
| MonoisotopicMass | 399.146407 |
| CLogP | 2.41 |
| CLogS | -2.829 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 291.89 |
| Relative PSA | 0.31937 |
| PolarSurfaceArea | 113.63 |
| Druglikeness | -41.344 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62963 |
| Molecula Flexibility | 0.58409 |
| Molecular Complexity | 0.70492 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amides | 3 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
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