N-[(Z)-(4-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
Formula:C17H17N4O4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline is a drug-like molecule.
| MolName | N-[(Z)-(4-bromophenyl)methylideneamino]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline |
| MolecularFormula | C17H17N4O4BrS |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\c(cc1)ccc1Br)=O |
| InChI | InChI=1S/C17H17BrN4O4S/c18-14-5-3-13(4-6-14)12-19-20-16-8-7-15(11-17(16)22(23)24)27(25,26)21-9-1-2-10-21/h3-8,11-12,20H,1-2,9-10H2 |
| InChIK | LDPRJDMYIBHNPZ-UHFFFAOYSA-N |
| TotalMolweight | 453.316 |
| Molweight | 453.316 |
| MonoisotopicMass | 452.015387 |
| CLogP | 4.5093 |
| CLogS | -4.268 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 291.96 |
| Relative PSA | 0.29292 |
| PolarSurfaceArea | 115.97 |
| Druglikeness | -5.8494 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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