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

C33H32N2O4S — CID 17241129

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

N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17241129) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17241129
• Molecular Formula: C33H32N2O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2OCc2ccccc2)N3)cc1
• InChI: InChI=1S/C33H32N2O4S/c1-2-38-25-17-15-24(16-18-25)35-40(36,37)26-19-20-31-30(21-26)27-12-8-13-28(27)33(34-31)29-11-6-7-14-32(29)39-22-23-9-4-3-5-10-23/h3-12,14-21,27-28,33-35H,2,13,22H2,1H3
• InChIKey: MRCGJNUGFNGCCJ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17241129) is N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2OCc2ccccc2)N3)cc1.

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

The InChIKey is MRCGJNUGFNGCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4S/c1-2-38-25-17-15-24(16-18-25)35-40(36,37)26-19-20-31-30(21-26)27-12-8-13-28(27)33(34-31)29-11-6-7-14-32(29)39-22-23-9-4-3-5-10-23/h3-12,14-21,27-28,33-35H,2,13,22H2,1H3.

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

N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 552.70 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxyphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).