1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C30H25F3N4O5S2 — CID 22277705

About 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 22277705) has the molecular formula C30H25F3N4O5S2 and a molecular weight of 642.68 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22277705
• Molecular Formula: C30H25F3N4O5S2
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.12
• IUPAC Name: 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)N(c4ccc(F)cc4)S(=O)(=O)c4ccc(F)cc4)CC3)c(F)cc2c1=O
• InChI: InChI=1S/C30H25F3N4O5S2/c31-18-1-5-21(6-2-18)37(44(41,42)22-9-3-19(32)4-10-22)30(43)35-13-11-34(12-14-35)27-16-26-23(15-25(27)33)28(38)24(29(39)40)17-36(26)20-7-8-20/h1-6,9-10,15-17,20H,7-8,11-14H2,(H,39,40)
• InChIKey: OIZMHANSJSGZFP-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 22277705) is 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

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

The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2cc(N3CCN(C(=S)N(c4ccc(F)cc4)S(=O)(=O)c4ccc(F)cc4)CC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OIZMHANSJSGZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O5S2/c31-18-1-5-21(6-2-18)37(44(41,42)22-9-3-19(32)4-10-22)30(43)35-13-11-34(12-14-35)27-16-26-23(15-25(27)33)28(38)24(29(39)40)17-36(26)20-7-8-20/h1-6,9-10,15-17,20H,7-8,11-14H2,(H,39,40).

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

1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 642.68 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-7-[4-[(4-fluorophenyl)-(4-fluorophenyl)sulfonylcarbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22277705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).