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

C26H26N2O3S — CID 4076246

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

N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 4076246) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 4076246
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cccc(C)c2)N3)c1
• InChI: InChI=1S/C26H26N2O3S/c1-17-6-3-7-18(14-17)26-23-11-5-10-22(23)24-16-21(12-13-25(24)27-26)32(29,30)28-19-8-4-9-20(15-19)31-2/h3-10,12-16,22-23,26-28H,11H2,1-2H3
• InChIKey: IIQKVBNNKZPKIC-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 4076246) is N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cccc(C)c2)N3)c1.

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

The InChIKey is IIQKVBNNKZPKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-17-6-3-7-18(14-17)26-23-11-5-10-22(23)24-16-21(12-13-25(24)27-26)32(29,30)28-19-8-4-9-20(15-19)31-2/h3-10,12-16,22-23,26-28H,11H2,1-2H3.

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

N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 446.57 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 4076246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).