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

C24H21Cl2N3O4S2 — CID 11920124

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

(1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 11920124) has the molecular formula C24H21Cl2N3O4S2 and a molecular weight of 550.49 g/mol. Its IUPAC name is (1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 11920124
• Molecular Formula: C24H21Cl2N3O4S2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.04
• IUPAC Name: (1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-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](c1ccc(Cl)cc1)N2
• InChI: InChI=1S/C24H21Cl2N3O4S2/c25-14-7-5-13(6-8-14)24-17-12-21(34-20-4-2-1-3-19(20)29(30)31)23(26)22(17)16-11-15(35(27,32)33)9-10-18(16)28-24/h1-11,17,21-24,28H,12H2,(H2,27,32,33)/t17-,21+,22+,23-,24+/m1/s1
• InChIKey: WUFJXFLQFQGKDW-RNBKDOAQSA-N
• XLogP: 5.93
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	5.93
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,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide (CID 11920124) is (1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for (1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-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](c1ccc(Cl)cc1)N2.

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

The InChIKey is WUFJXFLQFQGKDW-RNBKDOAQSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4S2/c25-14-7-5-13(6-8-14)24-17-12-21(34-20-4-2-1-3-19(20)29(30)31)23(26)22(17)16-11-15(35(27,32)33)9-10-18(16)28-24/h1-11,17,21-24,28H,12H2,(H2,27,32,33)/t17-,21+,22+,23-,24+/m1/s1.

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

(1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 550.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR,4R,9bR)-1-chloro-4-(4-chlorophenyl)-2-(2-nitrophenyl)sulfanyl-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 11920124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).