2-nitro-4-pyrrolidin-1-ylsulfonyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
Formula:C18H17N4O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-4-pyrrolidin-1-ylsulfonyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline is a drug-like molecule.
| MolName | 2-nitro-4-pyrrolidin-1-ylsulfonyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline |
| MolecularFormula | C18H17N4O4F3S |
| Smiles | [O-][N+](c(cc(cc1)S(N2CCCC2)(=O)=O)c1N/N=C\c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C18H17F3N4O4S/c19-18(20,21)14-5-3-13(4-6-14)12-22-23-16-8-7-15(11-17(16)25(26)27)30(28,29)24-9-1-2-10-24/h3-8,11-12,23H,1-2,9-10H2 |
| InChIK | LNKNPTPNEFDHOP-UHFFFAOYSA-N |
| TotalMolweight | 442.417 |
| Molweight | 442.417 |
| MonoisotopicMass | 442.09226 |
| CLogP | 4.6324 |
| CLogS | -4.212 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 302.79 |
| Relative PSA | 0.28244 |
| PolarSurfaceArea | 115.97 |
| Druglikeness | -11.302 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-nitro-4-pyrrolidin-1-ylsulfonyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline | 2 - 2-nitro-4-pyrrolidin-1-ylsulfonyl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off