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

C27H28N2O2S — CID 17241674

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

4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17241674) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17241674
• Molecular Formula: C27H28N2O2S
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.19
• IUPAC Name: 4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: Cc1ccccc1C1Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2C2C=CCC21
• InChI: InChI=1S/C27H28N2O2S/c1-19-8-5-6-11-22(19)27-24-13-7-12-23(24)25-18-21(14-15-26(25)29-27)32(30,31)28-17-16-20-9-3-2-4-10-20/h2-12,14-15,18,23-24,27-29H,13,16-17H2,1H3
• InChIKey: LSQAXZLHVBESRP-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.60
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17241674) is 4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for 4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccccc1C1Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2C2C=CCC21.

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

The InChIKey is LSQAXZLHVBESRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-19-8-5-6-11-22(19)27-24-13-7-12-23(24)25-18-21(14-15-26(25)29-27)32(30,31)28-17-16-20-9-3-2-4-10-20/h2-12,14-15,18,23-24,27-29H,13,16-17H2,1H3.

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

4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 444.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylphenyl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17241674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).