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

C27H25F3N2O4S — CID 4520703

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

4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 4520703) has the molecular formula C27H25F3N2O4S and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 4520703
• Molecular Formula: C27H25F3N2O4S
• Molecular Weight: 530.57 g/mol
• Exact Mass: 530.15
• IUPAC Name: 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1cccc(C2Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3C3C=CCC32)c1OC
• InChI: InChI=1S/C27H25F3N2O4S/c1-35-24-11-5-10-21(26(24)36-2)25-20-9-4-8-19(20)22-15-18(12-13-23(22)31-25)37(33,34)32-17-7-3-6-16(14-17)27(28,29)30/h3-8,10-15,19-20,25,31-32H,9H2,1-2H3
• InChIKey: LQQIXQDMWOHGAZ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 4520703) is 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cccc(C2Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3C3C=CCC32)c1OC.

What is the InChIKey of 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is LQQIXQDMWOHGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O4S/c1-35-24-11-5-10-21(26(24)36-2)25-20-9-4-8-19(20)22-15-18(12-13-23(22)31-25)37(33,34)32-17-7-3-6-16(14-17)27(28,29)30/h3-8,10-15,19-20,25,31-32H,9H2,1-2H3.

What are the key properties of 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 530.57 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dimethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 4520703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).