4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid

C25H21FN2O4S — CID 21229938

About 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid

4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid (PubChem CID 21229938) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid
• PubChem CID: 21229938
• Molecular Formula: C25H21FN2O4S
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.12
• IUPAC Name: 4-[[(4S)-4-(2-fluorophenyl)-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](c2ccccc2F)N3)cc1
• InChI: InChI=1S/C25H21FN2O4S/c26-22-7-2-1-4-20(22)24-19-6-3-5-18(19)21-14-17(12-13-23(21)27-24)33(31,32)28-16-10-8-15(9-11-16)25(29)30/h1-5,7-14,18-19,24,27-28H,6H2,(H,29,30)/t18?,19?,24-/m0/s1
• InChIKey: CTTOGPAAVKCXEG-MORLXBONSA-N
• XLogP: 5.15
• 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	464.52
LogP ≤ 5	5.15
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-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid?

The IUPAC name of 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid (CID 21229938) is 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid.

What is the SMILES notation for 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid?

The canonical SMILES for 4-[[(4S)-4-(2-fluorophenyl)-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](c2ccccc2F)N3)cc1.

What is the InChIKey of 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid?

The InChIKey is CTTOGPAAVKCXEG-MORLXBONSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c26-22-7-2-1-4-20(22)24-19-6-3-5-18(19)21-14-17(12-13-23(21)27-24)33(31,32)28-16-10-8-15(9-11-16)25(29)30/h1-5,7-14,18-19,24,27-28H,6H2,(H,29,30)/t18?,19?,24-/m0/s1.

What are the key properties of 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid?

4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid has a molecular weight of 464.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4S)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 21229938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).