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

C26H25ClN2O2S — CID 17239335

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

4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17239335) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17239335
• Molecular Formula: C26H25ClN2O2S
• Molecular Weight: 465.02 g/mol
• Exact Mass: 464.13
• IUPAC Name: 4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C26H25ClN2O2S/c1-2-29(20-7-4-3-5-8-20)32(30,31)21-15-16-25-24(17-21)22-9-6-10-23(22)26(28-25)18-11-13-19(27)14-12-18/h3-9,11-17,22-23,26,28H,2,10H2,1H3
• InChIKey: PBEJCIIHKYBYTF-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.02
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17239335) is 4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for 4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)cc1)N2.

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

The InChIKey is PBEJCIIHKYBYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-2-29(20-7-4-3-5-8-20)32(30,31)21-15-16-25-24(17-21)22-9-6-10-23(22)26(28-25)18-11-13-19(27)14-12-18/h3-9,11-17,22-23,26,28H,2,10H2,1H3.

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

4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 465.02 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17239335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).