N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-nitro-2-piperidin-1-ylsulfonylaniline
Formula:C24H30N6O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-nitro-2-piperidin-1-ylsulfonylaniline is not a drug-like molecule.
| MolName | N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-nitro-2-piperidin-1-ylsulfonylaniline |
| MolecularFormula | C24H30N6O6S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\Nc(ccc([N+]([O-])=O)c2)c2S(N2CCCCC2)(=O)=O)c1N1CCCCCC1)=O |
| InChI | InChI=1S/C24H30N6O6S/c31-29(32)20-9-11-23(27-12-4-1-2-5-13-27)19(16-20)18-25-26-22-10-8-21(30(33)34)17-24(22)37(35,36)28-14-6-3-7-15-28/h8-11,16-18,26H,1-7,12-15H2 |
| InChIK | JKWSHCQDMJDUAH-UHFFFAOYSA-N |
| TotalMolweight | 530.604 |
| Molweight | 530.604 |
| MonoisotopicMass | 530.194754 |
| CLogP | 4.3795 |
| CLogS | -5.426 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 390.12 |
| Relative PSA | 0.30629 |
| PolarSurfaceArea | 165.03 |
| Druglikeness | -5.5287 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 15 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-nitro-2-piperidin-1-ylsulfonylaniline | 2 - N-[(Z)-[2-(azepan-1-yl)-5-nitrophenyl]methylideneamino]-4-nitro-2-piperidin-1-ylsulfonylaniline
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