(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C26H24ClN3O6S — CID 124538511

About (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538511) has the molecular formula C26H24ClN3O6S and a molecular weight of 542.01 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538511
• Molecular Formula: C26H24ClN3O6S
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.11
• IUPAC Name: (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc([N+](=O)[O-])ccc2Cl)N3)c(OC)c1
• InChI: InChI=1S/C26H24ClN3O6S/c1-35-16-7-10-24(25(13-16)36-2)29-37(33,34)17-8-11-23-20(14-17)18-4-3-5-19(18)26(28-23)21-12-15(30(31)32)6-9-22(21)27/h3-4,6-14,18-19,26,28-29H,5H2,1-2H3/t18-,19+,26-/m0/s1
• InChIKey: OVQREAWOWMIZBD-ANSQWYIGSA-N
• XLogP: 5.89
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538511) is (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

What is the SMILES notation for (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The canonical SMILES for (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2cc([N+](=O)[O-])ccc2Cl)N3)c(OC)c1.

What is the InChIKey of (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The InChIKey is OVQREAWOWMIZBD-ANSQWYIGSA-N. The full InChI is InChI=1S/C26H24ClN3O6S/c1-35-16-7-10-24(25(13-16)36-2)29-37(33,34)17-8-11-23-20(14-17)18-4-3-5-19(18)26(28-23)21-12-15(30(31)32)6-9-22(21)27/h3-4,6-14,18-19,26,28-29H,5H2,1-2H3/t18-,19+,26-/m0/s1.

What are the key properties of (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 542.01 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).