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

C26H26N2O3S — CID 17242871

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

4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17242871) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17242871
• Molecular Formula: C26H26N2O3S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1ccccc1C1Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2C2C=CCC21
• InChI: InChI=1S/C26H26N2O3S/c1-28(18-9-4-3-5-10-18)32(29,30)19-15-16-24-23(17-19)20-12-8-13-21(20)26(27-24)22-11-6-7-14-25(22)31-2/h3-12,14-17,20-21,26-27H,13H2,1-2H3
• InChIKey: JYYOGDDMUCPYKI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• 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	5.35
H-Bond Donors ≤ 5	1
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 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17242871) is 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccccc1C1Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2C2C=CCC21.

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

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

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

4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 446.57 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methoxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17242871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).