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

C32H28ClN3O5S — CID 124538331

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

(3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538331) has the molecular formula C32H28ClN3O5S and a molecular weight of 602.11 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• PubChem CID: 124538331
• Molecular Formula: C32H28ClN3O5S
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.14
• IUPAC Name: (3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
• SMILES: Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)N2
• InChI: InChI=1S/C32H28ClN3O5S/c1-20-5-10-23(33)17-31(20)35-42(39,40)26-15-16-30-29(18-26)27-3-2-4-28(27)32(34-30)22-8-13-25(14-9-22)41-19-21-6-11-24(12-7-21)36(37)38/h2-3,5-18,27-28,32,34-35H,4,19H2,1H3/t27-,28+,32+/m0/s1
• InChIKey: ADFOCLCYUPUQOA-YUXUKGBOSA-N
• XLogP: 7.76
• TPSA: 110.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?

The IUPAC name of (3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538331) is (3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

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

The canonical SMILES for (3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OCc3ccc([N+](=O)[O-])cc3)cc1)N2.

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

The InChIKey is ADFOCLCYUPUQOA-YUXUKGBOSA-N. The full InChI is InChI=1S/C32H28ClN3O5S/c1-20-5-10-23(33)17-31(20)35-42(39,40)26-15-16-30-29(18-26)27-3-2-4-28(27)32(34-30)22-8-13-25(14-9-22)41-19-21-6-11-24(12-7-21)36(37)38/h2-3,5-18,27-28,32,34-35H,4,19H2,1H3/t27-,28+,32+/m0/s1.

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

(3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 602.11 g/mol, XLogP of 7.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-N-(5-chloro-2-methylphenyl)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).