Chemical : (2E)-2-[(Benzenesulfonyl)amino]-N-hexyl-2-(hexylimino)acetamide
Casrn : 88187-89-7 |
MolName : (2E)-2-[(Benzenesulfonyl)amino]-N-hexyl-2-(hexylimino)acetamide |
MolecularFormula : C20H33N3O3S |
Smiles : CCCCCCNC(/C(/NS(c1ccccc1)(=O)=O)=N\CCCCCC)=O |
InChI : InChI=1S/C20H33N3O3S/c1-3-5-7-12-16-21-19(20(24)22-17-13-8-6-4-2)23-27(25,26)18-14-10-9-11-15-18/h9-11,14-15H,3-8,12-13,16-17H2,1-2H3,(H,21,23)(H,22,24) |
InChIK : KPCRPYNRNMPPTF-UHFFFAOYSA-N |
CanonicalSyTyLFy : f999251f4072901a |
TotalMolweight : 395.566 |
Molweight : 395.566 |
MonoisotopicMass : 395.224262 |
CLogP : 4.0933 |
CLogS : -3.734 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 327.6 |
Relative PSA : 0.23214 |
PolarSurfaceArea : 96.01 |
Druglikeness : -13.581 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.59259 |
Molecula Flexibility : 0.59128 |
Molecular Complexity : 0.71581 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 3 |
Amides : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |