3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C34H28F3N3O3S — CID 4087461

IUPAC3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C34H28F3N3O3S/c35-34(36,37)27-16-9-17-28(22-27)39-44(42,43)29-18-7-15-26(21-29)33(41)40-32(24-12-5-2-6-13-24)30-19-8-14-25(31(30)38-40)20-23-10-3-1-4-11-23/h1-7,9-13,15-18,20-22,30,32,39H,8,14,19H2
InChIKeyGGMDPSCZEQJNJL-UHFFFAOYSA-N
MW615.68 g/mol
LogP7.94
Rot. Bonds6

About 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 4087461) has the molecular formula C34H28F3N3O3S and a molecular weight of 615.68 g/mol. Its IUPAC name is 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID4087461
Molecular FormulaC34H28F3N3O3S
Molecular Weight615.68 g/mol
Exact Mass615.18
IUPAC Name3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1
InChIInChI=1S/C34H28F3N3O3S/c35-34(36,37)27-16-9-17-28(22-27)39-44(42,43)29-18-7-15-26(21-29)33(41)40-32(24-12-5-2-6-13-24)30-19-8-14-25(31(30)38-40)20-23-10-3-1-4-11-23/h1-7,9-13,15-18,20-22,30,32,39H,8,14,19H2
InChIKeyGGMDPSCZEQJNJL-UHFFFAOYSA-N
XLogP7.94
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 4087461) is 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1N=C2C(=Cc3ccccc3)CCCC2C1c1ccccc1.
What is the InChIKey of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is GGMDPSCZEQJNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N3O3S/c35-34(36,37)27-16-9-17-28(22-27)39-44(42,43)29-18-7-15-26(21-29)33(41)40-32(24-12-5-2-6-13-24)30-19-8-14-25(31(30)38-40)20-23-10-3-1-4-11-23/h1-7,9-13,15-18,20-22,30,32,39H,8,14,19H2.
What are the key properties of 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 615.68 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 4087461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).