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

C33H32N2O3S — CID 17241078

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

N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17241078) has the molecular formula C33H32N2O3S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17241078
• Molecular Formula: C33H32N2O3S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.21
• IUPAC Name: N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2OCc2ccccc2)N3)cc1C
• InChI: InChI=1S/C33H32N2O3S/c1-22-15-16-25(19-23(22)2)35-39(36,37)26-17-18-31-30(20-26)27-12-8-13-28(27)33(34-31)29-11-6-7-14-32(29)38-21-24-9-4-3-5-10-24/h3-12,14-20,27-28,33-35H,13,21H2,1-2H3
• InChIKey: QYGCQIGERGZGJP-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	7.51
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-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17241078) is N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccccc2OCc2ccccc2)N3)cc1C.

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

The InChIKey is QYGCQIGERGZGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O3S/c1-22-15-16-25(19-23(22)2)35-39(36,37)26-17-18-31-30(20-26)27-12-8-13-28(27)33(34-31)29-11-6-7-14-32(29)38-21-24-9-4-3-5-10-24/h3-12,14-20,27-28,33-35H,13,21H2,1-2H3.

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

N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 536.70 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dimethylphenyl)-4-(2-phenylmethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17241078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).