(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C25H20ClF3N2O2S — CID 6547521

IUPAC(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2
InChIInChI=1S/C25H20ClF3N2O2S/c26-22-10-2-1-7-20(22)24-19-9-4-8-18(19)21-14-17(11-12-23(21)30-24)34(32,33)31-16-6-3-5-15(13-16)25(27,28)29/h1-8,10-14,18-19,24,30-31H,9H2/t18-,19+,24-/m0/s1
InChIKeyOLLWYMQKAZZLOQ-GLDPYIMESA-N
MW504.96 g/mol
LogP6.99
Rot. Bonds4

About (3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 6547521) has the molecular formula C25H20ClF3N2O2S and a molecular weight of 504.96 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID6547521
Molecular FormulaC25H20ClF3N2O2S
Molecular Weight504.96 g/mol
Exact Mass504.09
IUPAC Name(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2
InChIInChI=1S/C25H20ClF3N2O2S/c26-22-10-2-1-7-20(22)24-19-9-4-8-18(19)21-14-17(11-12-23(21)30-24)34(32,33)31-16-6-3-5-15(13-16)25(27,28)29/h1-8,10-14,18-19,24,30-31H,9H2/t18-,19+,24-/m0/s1
InChIKeyOLLWYMQKAZZLOQ-GLDPYIMESA-N
XLogP6.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 56.99
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'}

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Related Compounds

(3aS,4R,9bR)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193615
(3aR,4S,9bS)-4-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538414
4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4520703
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22331741
4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239483
(3aR,4S,9bS)-N-(4-bromophenyl)-4-[2-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538386
(3aS,4S,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6559791
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193558
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
4-(2,3-dichlorophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241238
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
4-(2-chlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239509

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 6547521) is (3aR,4S,9bS)-4-(2-chlorophenyl)-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-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccc1Cl)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is OLLWYMQKAZZLOQ-GLDPYIMESA-N. The full InChI is InChI=1S/C25H20ClF3N2O2S/c26-22-10-2-1-7-20(22)24-19-9-4-8-18(19)21-14-17(11-12-23(21)30-24)34(32,33)31-16-6-3-5-15(13-16)25(27,28)29/h1-8,10-14,18-19,24,30-31H,9H2/t18-,19+,24-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 504.96 g/mol, XLogP of 6.99, 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-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 6547521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).