Chemical : Benzyl 4-[(tert-butoxycarbonyl)sulfamoyl]piperazine-1-carboxylate
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 |
|---|---|---|---|---|---|---|
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
2 Click to Load Molecule - Benzyl 4-[(tert-butoxycarbonyl)sulfamoyl]piperazine-1-carboxylate
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