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

C26H26N2O2S — CID 17242056

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

N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17242056) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17242056
• Molecular Formula: C26H26N2O2S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.17
• IUPAC Name: N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: Cc1cccc(C2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3C3C=CCC32)c1
• InChI: InChI=1S/C26H26N2O2S/c1-18-7-5-10-20(15-18)26-23-12-6-11-22(23)24-16-21(13-14-25(24)28-26)31(29,30)27-17-19-8-3-2-4-9-19/h2-11,13-16,22-23,26-28H,12,17H2,1H3
• InChIKey: QGDYMKZBBIWFFK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	5.30
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 N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17242056) is N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1cccc(C2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3C3C=CCC32)c1.

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

The InChIKey is QGDYMKZBBIWFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-18-7-5-10-20(15-18)26-23-12-6-11-22(23)24-16-21(13-14-25(24)28-26)31(29,30)27-17-19-8-3-2-4-9-19/h2-11,13-16,22-23,26-28H,12,17H2,1H3.

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

N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 430.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17242056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).