4-[5-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
Molecular Formula : C21H13N3O4ClF3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |4-[5-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzenesulfonamide is a drug-like molecule.
MolName : 4-[5-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzenesulfonamide |
MolecularFormula : C21H13N3O4ClF3S |
Smiles : NS(c(cc1)ccc1-c1ccc(/C=C(/C(C(F)(F)F)=NN2c(cc3)ccc3Cl)\C2=O)o1)(=O)=O |
InChI : InChI=1S/C21H13ClF3N3O4S/c22-13-3-5-14(6-4-13)28-20(29)17(19(27-28)21(23,24)25)11-15-7-10-18(32-15)12-1-8-16(9-2-12)33(26,30)31/h1-11H,(H2,26,30,31) |
InChIK : DRMBCDGPDAYZEI-UHFFFAOYSA-N |
TotalMolweight : 495.864 |
Molweight : 495.864 |
MonoisotopicMass : 495.026738 |
CLogP : 4.357 |
CLogS : -6.272 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 326.68 |
Relative PSA : 0.26344 |
PolarSurfaceArea : 114.35 |
Druglikeness : -4.4878 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.54545 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 2 |
Symmetricatoms : 7 |
Amides : 1 |
StereoCon : |
1 - 4-[5-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
2 - 4-[5-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |