[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-[4-(3-sulfamoylanilino)phenyl]prop-2-enoate
Formula:C23H19N3O7S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
[2-(4-nitrophenyl)-2-oxoethyl] (E)-3-[4-(3-sulfamoylanilino)phenyl]prop-2-enoate is a drug-like molecule.
| MolName | [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-[4-(3-sulfamoylanilino)phenyl]prop-2-enoate |
| MolecularFormula | C23H19N3O7S |
| Smiles | NS(c1cc(Nc2ccc(/C=C/C(OCC(c(cc3)ccc3[N+]([O-])=O)=O)=O)cc2)ccc1)(=O)=O |
| InChI | InChI=1S/C23H19N3O7S/c24-34(31,32)21-3-1-2-19(14-21)25-18-9-4-16(5-10-18)6-13-23(28)33-15-22(27)17-7-11-20(12-8-17)26(29)30/h1-14,25H,15H2,(H2,24,31,32) |
| InChIK | UKTVVRPXWFCVMS-UHFFFAOYSA-N |
| TotalMolweight | 481.484 |
| Molweight | 481.484 |
| MonoisotopicMass | 481.094372 |
| CLogP | 2.2345 |
| CLogS | -5.68 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 350.77 |
| Relative PSA | 0.34726 |
| PolarSurfaceArea | 169.76 |
| Druglikeness | -16.136 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-[4-(3-sulfamoylanilino)phenyl]prop-2-enoate | 2 - [2-(4-nitrophenyl)-2-oxoethyl] (E)-3-[4-(3-sulfamoylanilino)phenyl]prop-2-enoate
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