(E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
Formula:C16H12N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide |
| MolecularFormula | C16H12N4O5S |
| Smiles | NS(c(cc1)ccc1NC(/C(/C#N)=C/c1cc([N+]([O-])=O)ccc1)=O)(=O)=O |
| InChI | InChI=1S/C16H12N4O5S/c17-10-12(8-11-2-1-3-14(9-11)20(22)23)16(21)19-13-4-6-15(7-5-13)26(18,24)25/h1-9H,(H,19,21)(H2,18,24,25) |
| InChIK | IOJDNTUTENFEDU-UHFFFAOYSA-N |
| TotalMolweight | 372.36 |
| Molweight | 372.36 |
| MonoisotopicMass | 372.052841 |
| CLogP | 0.8307 |
| CLogS | -4.129 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 269.42 |
| Relative PSA | 0.41693 |
| PolarSurfaceArea | 167.25 |
| Druglikeness | -4.2 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide | 2 - (E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off