8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

C23H20ClF2N3O5S — CID 53493667

About 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 53493667) has the molecular formula C23H20ClF2N3O5S and a molecular weight of 523.95 g/mol. Its IUPAC name is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 53493667
• Molecular Formula: C23H20ClF2N3O5S
• Molecular Weight: 523.95 g/mol
• Exact Mass: 523.08
• IUPAC Name: 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NS(=O)(=O)c4ccc(F)cc4)C3)c(F)cc2c1=O
• InChI: InChI=1S/C23H20ClF2N3O5S/c24-19-20-16(22(30)17(23(31)32)11-29(20)14-3-4-14)9-18(26)21(19)28-8-7-13(10-28)27-35(33,34)15-5-1-12(25)2-6-15/h1-2,5-6,9,11,13-14,27H,3-4,7-8,10H2,(H,31,32)
• InChIKey: BNLUZVOMTPWOGU-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.95
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 53493667) is 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2c(Cl)c(N3CCC(NS(=O)(=O)c4ccc(F)cc4)C3)c(F)cc2c1=O.

What is the InChIKey of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is BNLUZVOMTPWOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O5S/c24-19-20-16(22(30)17(23(31)32)11-29(20)14-3-4-14)9-18(26)21(19)28-8-7-13(10-28)27-35(33,34)15-5-1-12(25)2-6-15/h1-2,5-6,9,11,13-14,27H,3-4,7-8,10H2,(H,31,32).

What are the key properties of 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid?

8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 523.95 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-cyclopropyl-6-fluoro-7-[3-[(4-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 53493667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).