N-[(1R,2R)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]cyclohexyl]benzenesulfonamide
Formula:C19H21N5O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(1R,2R)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]cyclohexyl]benzenesulfonamide is a drug-like molecule.
| MolName | N-[(1R,2R)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]cyclohexyl]benzenesulfonamide |
| MolecularFormula | C19H21N5O3S2 |
| Smiles | O=S(c1ccccc1)(N[C@H](CCCC1)[C@@H]1Sc1nncn1/N=C\c1ccco1)=O |
| InChI | InChI=1S/C19H21N5O3S2/c25-29(26,16-8-2-1-3-9-16)23-17-10-4-5-11-18(17)28-19-22-20-14-24(19)21-13-15-7-6-12-27-15/h1-3,6-9,12-14,17-18,23H,4-5,10-11H2/t17-,18-/m1/s1 |
| InChIK | GNGGUYSRZRUWKK-QZTJIDSGSA-N |
| TotalMolweight | 431.54 |
| Molweight | 431.54 |
| MonoisotopicMass | 431.10858 |
| CLogP | 3.0525 |
| CLogS | -6.526 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 318.02 |
| Relative PSA | 0.35205 |
| PolarSurfaceArea | 136.06 |
| Druglikeness | -5.6956 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - N-[(1R,2R)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]cyclohexyl]benzenesulfonamide | 2 - N-[(1R,2R)-2-[[4-[(Z)-furan-2-ylmethylideneamino]-1,2,4-triazol-3-yl]sulfanyl]cyclohexyl]benzenesulfonamide
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