N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzenesulfonamide
Formula:C23H21N6O6ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzenesulfonamide is not a drug-like molecule.
| MolName | N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzenesulfonamide |
| MolecularFormula | C23H21N6O6ClS |
| Smiles | [O-][N+](c(cc(cc1)S(Nc2cccc(Cl)c2)(=O)=O)c1N/N=C\c(cc1)cc([N+]([O-])=O)c1N1CCCC1)=O |
| InChI | InChI=1S/C23H21ClN6O6S/c24-17-4-3-5-18(13-17)27-37(35,36)19-7-8-20(22(14-19)29(31)32)26-25-15-16-6-9-21(23(12-16)30(33)34)28-10-1-2-11-28/h3-9,12-15,26-27H,1-2,10-11H2 |
| InChIK | LSRNPIWWXLTGNA-UHFFFAOYSA-N |
| TotalMolweight | 544.975 |
| Molweight | 544.975 |
| MonoisotopicMass | 544.093181 |
| CLogP | 4.3938 |
| CLogS | -6.86 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 383.64 |
| Relative PSA | 0.33208 |
| PolarSurfaceArea | 173.82 |
| Druglikeness | -2.486 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzenesulfonamide | 2 - N-(3-chlorophenyl)-3-nitro-4-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzenesulfonamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off