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

C27H28N2O5S — CID 17238412

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

N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17238412) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17238412
• Molecular Formula: C27H28N2O5S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cccc(OC)c2O)N3)cc1
• InChI: InChI=1S/C27H28N2O5S/c1-3-34-18-12-10-17(11-13-18)29-35(31,32)19-14-15-24-23(16-19)20-6-4-7-21(20)26(28-24)22-8-5-9-25(33-2)27(22)30/h4-6,8-16,20-21,26,28-30H,3,7H2,1-2H3
• InChIKey: OAMHVFUQCNHZGF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17238412) is N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2cccc(OC)c2O)N3)cc1.

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

The InChIKey is OAMHVFUQCNHZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c1-3-34-18-12-10-17(11-13-18)29-35(31,32)19-14-15-24-23(16-19)20-6-4-7-21(20)26(28-24)22-8-5-9-25(33-2)27(22)30/h4-6,8-16,20-21,26,28-30H,3,7H2,1-2H3.

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

N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 492.60 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17238412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).