4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

C26H23ClN2O4S — CID 22331733

About 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid

4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (PubChem CID 22331733) has the molecular formula C26H23ClN2O4S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• PubChem CID: 22331733
• Molecular Formula: C26H23ClN2O4S
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.11
• IUPAC Name: 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
• SMILES: Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1Cl
• InChI: InChI=1S/C26H23ClN2O4S/c1-15-5-10-18(13-23(15)27)29-34(32,33)19-11-12-24-22(14-19)20-3-2-4-21(20)25(28-24)16-6-8-17(9-7-16)26(30)31/h2-3,5-14,20-21,25,28-29H,4H2,1H3,(H,30,31)/t20-,21+,25+/m0/s1
• InChIKey: QBVBLWYQYUIBEE-BPYKYCOYSA-N
• XLogP: 5.97
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The IUPAC name of 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid (CID 22331733) is 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid.

What is the SMILES notation for 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The canonical SMILES for 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(C(=O)O)cc2)N3)cc1Cl.

What is the InChIKey of 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

The InChIKey is QBVBLWYQYUIBEE-BPYKYCOYSA-N. The full InChI is InChI=1S/C26H23ClN2O4S/c1-15-5-10-18(13-23(15)27)29-34(32,33)19-11-12-24-22(14-19)20-3-2-4-21(20)25(28-24)16-6-8-17(9-7-16)26(30)31/h2-3,5-14,20-21,25,28-29H,4H2,1H3,(H,30,31)/t20-,21+,25+/m0/s1.

What are the key properties of 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid?

4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid has a molecular weight of 495.00 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3aR,4S,9bS)-8-[(3-chloro-4-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid is sourced from PubChem (CID 22331733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).