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

C26H32N2O3S — CID 17243975

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

N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17243975) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17243975
• Molecular Formula: C26H32N2O3S
• Molecular Weight: 452.62 g/mol
• Exact Mass: 452.21
• IUPAC Name: N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1cccc(C2Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3C3C=CCC32)c1
• InChI: InChI=1S/C26H32N2O3S/c1-28(19-9-4-3-5-10-19)32(29,30)21-14-15-25-24(17-21)22-12-7-13-23(22)26(27-25)18-8-6-11-20(16-18)31-2/h6-8,11-12,14-17,19,22-23,26-27H,3-5,9-10,13H2,1-2H3
• InChIKey: ULPJFALWWNOTKT-UHFFFAOYSA-N
• XLogP: 5.47
• 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	452.62
LogP ≤ 5	5.47
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 N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17243975) is N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1cccc(C2Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3C3C=CCC32)c1.

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

The InChIKey is ULPJFALWWNOTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-28(19-9-4-3-5-10-19)32(29,30)21-14-15-25-24(17-21)22-12-7-13-23(22)26(27-25)18-8-6-11-20(16-18)31-2/h6-8,11-12,14-17,19,22-23,26-27H,3-5,9-10,13H2,1-2H3.

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

N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 452.62 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-(3-methoxyphenyl)-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17243975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).