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

C24H30N2O2S2 — CID 17237597

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

N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237597) has the molecular formula C24H30N2O2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17237597
• Molecular Formula: C24H30N2O2S2
• Molecular Weight: 442.65 g/mol
• Exact Mass: 442.17
• IUPAC Name: N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: Cc1ccc(C2Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3C3C=CCC32)s1
• InChI: InChI=1S/C24H30N2O2S2/c1-16-11-14-23(29-16)24-20-10-6-9-19(20)21-15-18(12-13-22(21)25-24)30(27,28)26(2)17-7-4-3-5-8-17/h6,9,11-15,17,19-20,24-25H,3-5,7-8,10H2,1-2H3
• InChIKey: XJKMBXPXFRJPPG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.65
LogP ≤ 5	5.84
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-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237597) is N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(C2Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3C3C=CCC32)s1.

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

The InChIKey is XJKMBXPXFRJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S2/c1-16-11-14-23(29-16)24-20-10-6-9-19(20)21-15-18(12-13-22(21)25-24)30(27,28)26(2)17-7-4-3-5-8-17/h6,9,11-15,17,19-20,24-25H,3-5,7-8,10H2,1-2H3.

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

N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 442.65 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).