(E)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
Formula:C16H19N2O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate is a drug-like molecule.
| MolName | (E)-4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate |
| MolecularFormula | C16H19N2O5S |
| Smiles | [O-]C(/C=C/C(Nc(cc1)ccc1S(N1CCCCCC1)(=O)=O)=O)=O |
| InChI | InChI=1S/C16H20N2O5S/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)24(22,23)18-11-3-1-2-4-12-18/h5-10H,1-4,11-12H2,(H,17,19)(H,20,21)/p-1 |
| InChIK | NRXISUURFNFNDA-UHFFFAOYSA-M |
| TotalMolweight | 351.402 |
| Molweight | 351.402 |
| MonoisotopicMass | 351.101468 |
| CLogP | -0.7836 |
| CLogS | -2.11 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 262.19 |
| Relative PSA | 0.32019 |
| PolarSurfaceArea | 114.99 |
| Druglikeness | -0.4416 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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