4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid

C25H21ClN2O4S — CID 21215712

About 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid

4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid (PubChem CID 21215712) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
• PubChem CID: 21215712
• Molecular Formula: C25H21ClN2O4S
• Molecular Weight: 480.97 g/mol
• Exact Mass: 480.09
• IUPAC Name: 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
• SMILES: O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2[C@@H](c2ccc(Cl)cc2)N3)cc1
• InChI: InChI=1S/C25H21ClN2O4S/c26-17-8-4-15(5-9-17)24-21-3-1-2-20(21)22-14-19(12-13-23(22)27-24)33(31,32)28-18-10-6-16(7-11-18)25(29)30/h1-2,4-14,20-21,24,27-28H,3H2,(H,29,30)/t20?,21?,24-/m1/s1
• InChIKey: MKHLHZXTUGWPHE-SLXFGWRHSA-N
• XLogP: 5.67
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.97
LogP ≤ 5	5.67
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-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid?

The IUPAC name of 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid (CID 21215712) is 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid.

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

The canonical SMILES for 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2[C@@H](c2ccc(Cl)cc2)N3)cc1.

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

The InChIKey is MKHLHZXTUGWPHE-SLXFGWRHSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c26-17-8-4-15(5-9-17)24-21-3-1-2-20(21)22-14-19(12-13-23(22)27-24)33(31,32)28-18-10-6-16(7-11-18)25(29)30/h1-2,4-14,20-21,24,27-28H,3H2,(H,29,30)/t20?,21?,24-/m1/s1.

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

4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid has a molecular weight of 480.97 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-4-(4-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 21215712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).