(1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

C24H22ClN3O4S2 — CID 124766873

About (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide

(1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124766873) has the molecular formula C24H22ClN3O4S2 and a molecular weight of 516.04 g/mol. Its IUPAC name is (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124766873
• Molecular Formula: C24H22ClN3O4S2
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.07
• IUPAC Name: (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: NS(=O)(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C24H22ClN3O4S2/c25-23-21(33-20-9-5-4-8-19(20)28(29)30)13-17-22(23)16-12-15(34(26,31)32)10-11-18(16)27-24(17)14-6-2-1-3-7-14/h1-12,17,21-24,27H,13H2,(H2,26,31,32)/t17-,21+,22-,23+,24-/m0/s1
• InChIKey: XLQGIDCCNPDMRP-FPVDIDMMSA-N
• XLogP: 5.28
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide (CID 124766873) is (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide is NS(=O)(=O)c1ccc2c(c1)[C@@H]1[C@H](Cl)[C@H](Sc3ccccc3[N+](=O)[O-])C[C@@H]1[C@H](c1ccccc1)N2.

What is the InChIKey of (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is XLQGIDCCNPDMRP-FPVDIDMMSA-N. The full InChI is InChI=1S/C24H22ClN3O4S2/c25-23-21(33-20-9-5-4-8-19(20)28(29)30)13-17-22(23)16-12-15(34(26,31)32)10-11-18(16)27-24(17)14-6-2-1-3-7-14/h1-12,17,21-24,27H,13H2,(H2,26,31,32)/t17-,21+,22-,23+,24-/m0/s1.

What are the key properties of (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide?

(1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 516.04 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS,4R,9bR)-1-chloro-2-(2-nitrophenyl)sulfanyl-4-phenyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124766873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).