3-chloro-5-nitro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
Formula:C21H21N4O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-chloro-5-nitro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide is a drug-like molecule.
| MolName | 3-chloro-5-nitro-N-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]benzamide |
| MolecularFormula | C21H21N4O6ClS |
| Smiles | [O-][N+](c1cc(C(NCC(N(CC2)CCN2S(/C=C/c2ccccc2)(=O)=O)=O)=O)cc(Cl)c1)=O |
| InChI | InChI=1S/C21H21ClN4O6S/c22-18-12-17(13-19(14-18)26(29)30)21(28)23-15-20(27)24-7-9-25(10-8-24)33(31,32)11-6-16-4-2-1-3-5-16/h1-6,11-14H,7-10,15H2,(H,23,28) |
| InChIK | OMTIPFBGZUZTQJ-UHFFFAOYSA-N |
| TotalMolweight | 492.939 |
| Molweight | 492.939 |
| MonoisotopicMass | 492.087033 |
| CLogP | 1.6063 |
| CLogS | -4.169 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 350.05 |
| Relative PSA | 0.29607 |
| PolarSurfaceArea | 140.99 |
| Druglikeness | -6.8942 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.60606 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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