2-(azepan-1-ylsulfonyl)-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]aniline
Formula:C18H21N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azepan-1-ylsulfonyl)-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]aniline is a drug-like molecule.
| MolName | 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]aniline |
| MolecularFormula | C18H21N5O4S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCCCCC2)(=O)=O)c1N/N=C/c1ccncc1)=O |
| InChI | InChI=1S/C18H21N5O4S/c24-23(25)16-5-6-17(21-20-14-15-7-9-19-10-8-15)18(13-16)28(26,27)22-11-3-1-2-4-12-22/h5-10,13-14,21H,1-4,11-12H2 |
| InChIK | HGGUDJGMWVDPIZ-UHFFFAOYSA-N |
| TotalMolweight | 403.462 |
| Molweight | 403.462 |
| MonoisotopicMass | 403.131425 |
| CLogP | 3.4672 |
| CLogS | -3.179 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 299.61 |
| Relative PSA | 0.32205 |
| PolarSurfaceArea | 128.86 |
| Druglikeness | -6.9833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]aniline | 2 - 2-(azepan-1-ylsulfonyl)-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]aniline
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