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

C25H28ClN3O4S — CID 17240185

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

4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240185) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: 4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 17240185
• Molecular Formula: C25H28ClN3O4S
• Molecular Weight: 502.04 g/mol
• Exact Mass: 501.15
• IUPAC Name: 4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2
• InChI: InChI=1S/C25H28ClN3O4S/c1-28(17-6-3-2-4-7-17)34(32,33)18-11-13-23-21(15-18)19-8-5-9-20(19)25(27-23)16-10-12-22(26)24(14-16)29(30)31/h5,8,10-15,17,19-20,25,27H,2-4,6-7,9H2,1H3
• InChIKey: WMKSNKJJTBFWMT-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.04
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240185) is 4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2.

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

The InChIKey is WMKSNKJJTBFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-28(17-6-3-2-4-7-17)34(32,33)18-11-13-23-21(15-18)19-8-5-9-20(19)25(27-23)16-10-12-22(26)24(14-16)29(30)31/h5,8,10-15,17,19-20,25,27H,2-4,6-7,9H2,1H3.

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

4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 502.04 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).