(3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C29H29F3N2O2S — CID 124538414

IUPAC(3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCC(C)(C)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C29H29F3N2O2S/c1-28(2,3)19-12-10-18(11-13-19)27-24-9-5-8-23(24)25-17-22(14-15-26(25)33-27)37(35,36)34-21-7-4-6-20(16-21)29(30,31)32/h4-8,10-17,23-24,27,33-34H,9H2,1-3H3/t23-,24+,27+/m0/s1
InChIKeyIGSDXGHAIBNGNB-CLCZQPDDSA-N
MW526.62 g/mol
LogP7.63
Rot. Bonds4

About (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538414) has the molecular formula C29H29F3N2O2S and a molecular weight of 526.62 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538414
Molecular FormulaC29H29F3N2O2S
Molecular Weight526.62 g/mol
Exact Mass526.19
IUPAC Name(3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCC(C)(C)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[C@H]3C=CC[C@H]32)cc1
InChIInChI=1S/C29H29F3N2O2S/c1-28(2,3)19-12-10-18(11-13-19)27-24-9-5-8-23(24)25-17-22(14-15-26(25)33-27)37(35,36)34-21-7-4-6-20(16-21)29(30,31)32/h4-8,10-17,23-24,27,33-34H,9H2,1-3H3/t23-,24+,27+/m0/s1
InChIKeyIGSDXGHAIBNGNB-CLCZQPDDSA-N
XLogP7.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547521
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193615
4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4520703
4-(4-fluorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 5081531
(3aS,4S,9bR)-N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98776076
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6969534
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6969533
methyl 4-[(3aS,4R,9bR)-8-[(3-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 22193612
N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4076246
(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339200

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538414) is (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CC(C)(C)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[C@H]3C=CC[C@H]32)cc1.
What is the InChIKey of (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is IGSDXGHAIBNGNB-CLCZQPDDSA-N. The full InChI is InChI=1S/C29H29F3N2O2S/c1-28(2,3)19-12-10-18(11-13-19)27-24-9-5-8-23(24)25-17-22(14-15-26(25)33-27)37(35,36)34-21-7-4-6-20(16-21)29(30,31)32/h4-8,10-17,23-24,27,33-34H,9H2,1-3H3/t23-,24+,27+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 526.62 g/mol, XLogP of 7.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).