2-(azepan-1-ylsulfonyl)-N-[(E)-furan-2-ylmethylideneamino]-4-nitroaniline
Formula:C17H20N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(azepan-1-ylsulfonyl)-N-[(E)-furan-2-ylmethylideneamino]-4-nitroaniline is a drug-like molecule.
| MolName | 2-(azepan-1-ylsulfonyl)-N-[(E)-furan-2-ylmethylideneamino]-4-nitroaniline |
| MolecularFormula | C17H20N4O5S |
| Smiles | [O-][N+](c(cc1)cc(S(N2CCCCCC2)(=O)=O)c1N/N=C/c1ccco1)=O |
| InChI | InChI=1S/C17H20N4O5S/c22-21(23)14-7-8-16(19-18-13-15-6-5-11-26-15)17(12-14)27(24,25)20-9-3-1-2-4-10-20/h5-8,11-13,19H,1-4,9-10H2 |
| InChIK | JKRIHXOELPLMMH-UHFFFAOYSA-N |
| TotalMolweight | 392.435 |
| Molweight | 392.435 |
| MonoisotopicMass | 392.115441 |
| CLogP | 3.6568 |
| CLogS | -3.656 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 290.54 |
| Relative PSA | 0.34291 |
| PolarSurfaceArea | 129.11 |
| Druglikeness | -6.7553 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-(azepan-1-ylsulfonyl)-N-[(E)-furan-2-ylmethylideneamino]-4-nitroaniline | 2 - 2-(azepan-1-ylsulfonyl)-N-[(E)-furan-2-ylmethylideneamino]-4-nitroaniline
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