7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C22H20Cl2FN3O6S — CID 22277586

About 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 22277586) has the molecular formula C22H20Cl2FN3O6S and a molecular weight of 544.39 g/mol. Its IUPAC name is 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 22277586
• Molecular Formula: C22H20Cl2FN3O6S
• Molecular Weight: 544.39 g/mol
• Exact Mass: 543.04
• IUPAC Name: 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4O)CC3)cc21
• InChI: InChI=1S/C22H20Cl2FN3O6S/c1-2-26-11-14(22(31)32)20(29)13-9-16(25)18(10-17(13)26)27-3-5-28(6-4-27)35(33,34)19-8-12(23)7-15(24)21(19)30/h7-11,30H,2-6H2,1H3,(H,31,32)
• InChIKey: PXVFDMNUYWXRSW-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 22277586) is 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4cc(Cl)cc(Cl)c4O)CC3)cc21.

What is the InChIKey of 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PXVFDMNUYWXRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O6S/c1-2-26-11-14(22(31)32)20(29)13-9-16(25)18(10-17(13)26)27-3-5-28(6-4-27)35(33,34)19-8-12(23)7-15(24)21(19)30/h7-11,30H,2-6H2,1H3,(H,31,32).

What are the key properties of 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 544.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 22277586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).