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

C25H24N2O3S — CID 17240634

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

4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240634) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17240634
• Molecular Formula: C25H24N2O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.15
• IUPAC Name: 4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1O)N2
• InChI: InChI=1S/C25H24N2O3S/c1-27(17-8-3-2-4-9-17)31(29,30)18-14-15-23-22(16-18)19-11-7-12-20(19)25(26-23)21-10-5-6-13-24(21)28/h2-11,13-16,19-20,25-26,28H,12H2,1H3
• InChIKey: NNLYSLIQKFRATF-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240634) is 4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for 4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccccc1O)N2.

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

The InChIKey is NNLYSLIQKFRATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-27(17-8-3-2-4-9-17)31(29,30)18-14-15-23-22(16-18)19-11-7-12-20(19)25(26-23)21-10-5-6-13-24(21)28/h2-11,13-16,19-20,25-26,28H,12H2,1H3.

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

4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 432.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).