(E)-3-(4-nitrophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
Formula:C20H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-nitrophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(4-nitrophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide |
| MolecularFormula | C20H21N3O5S |
| Smiles | [O-][N+](c1ccc(/C=C/C(Nc2cccc(S(N3CCCCC3)(=O)=O)c2)=O)cc1)=O |
| InChI | InChI=1S/C20H21N3O5S/c24-20(12-9-16-7-10-18(11-8-16)23(25)26)21-17-5-4-6-19(15-17)29(27,28)22-13-2-1-3-14-22/h4-12,15H,1-3,13-14H2,(H,21,24) |
| InChIK | TZCOFBNZWZZSGA-UHFFFAOYSA-N |
| TotalMolweight | 415.469 |
| Molweight | 415.469 |
| MonoisotopicMass | 415.120192 |
| CLogP | 2.4215 |
| CLogS | -4.053 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.58 |
| Relative PSA | 0.28394 |
| PolarSurfaceArea | 120.68 |
| Druglikeness | -15.002 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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