2-(azepan-1-ylsulfonyl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline
Formula:C20H22N4O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azepan-1-ylsulfonyl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | 2-(azepan-1-ylsulfonyl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline |
| MolecularFormula | C20H22N4O6S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCCCCC2)(=O)=O)c1N/N=C/c(cc1)cc2c1OCO2)=O |
| InChI | InChI=1S/C20H22N4O6S/c25-24(26)16-6-7-17(20(12-16)31(27,28)23-9-3-1-2-4-10-23)22-21-13-15-5-8-18-19(11-15)30-14-29-18/h5-8,11-13,22H,1-4,9-10,14H2 |
| InChIK | GMAJVYZSSJXIDX-UHFFFAOYSA-N |
| TotalMolweight | 446.483 |
| Molweight | 446.483 |
| MonoisotopicMass | 446.126006 |
| CLogP | 4.5795 |
| CLogS | -4.685 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 321.11 |
| Relative PSA | 0.32861 |
| PolarSurfaceArea | 134.43 |
| Druglikeness | -6.7673 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(azepan-1-ylsulfonyl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline | 2 - 2-(azepan-1-ylsulfonyl)-N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-nitroaniline
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