7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid

C25H24F2N4O7S — CID 57323016

IUPAC7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3c(F)cc4c(=O)c(O)c(C(=O)O)n(C5CC5)c4c3F)CC2)cc1
InChIInChI=1S/C25H24F2N4O7S/c1-13(32)28-14-2-6-16(7-3-14)39(37,38)30-10-8-29(9-11-30)21-18(26)12-17-20(19(21)27)31(15-4-5-15)22(25(35)36)24(34)23(17)33/h2-3,6-7,12,15,34H,4-5,8-11H2,1H3,(H,28,32)(H,35,36)
InChIKeyLYXIVZUYBDITJF-UHFFFAOYSA-N
MW562.55 g/mol
LogP2.49
Rot. Bonds6

About 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid

7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid (PubChem CID 57323016) has the molecular formula C25H24F2N4O7S and a molecular weight of 562.55 g/mol. Its IUPAC name is 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
PubChem CID57323016
Molecular FormulaC25H24F2N4O7S
Molecular Weight562.55 g/mol
Exact Mass562.13
IUPAC Name7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3c(F)cc4c(=O)c(O)c(C(=O)O)n(C5CC5)c4c3F)CC2)cc1
InChIInChI=1S/C25H24F2N4O7S/c1-13(32)28-14-2-6-16(7-3-14)39(37,38)30-10-8-29(9-11-30)21-18(26)12-17-20(19(21)27)31(15-4-5-15)22(25(35)36)24(34)23(17)33/h2-3,6-7,12,15,34H,4-5,8-11H2,1H3,(H,28,32)(H,35,36)
InChIKeyLYXIVZUYBDITJF-UHFFFAOYSA-N
XLogP2.49
TPSA149.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid with MolForge

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Related Compounds

7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid
CID 54736229
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
7-[4-(4-aminophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-2-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxy-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
CID 22869509
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108560172
N-[1-(4-acetamidophenyl)sulfonylpiperidin-4-yl]-3,4-difluorobenzamide
CID 24614368
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477348
N-[4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119978149
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 16645607
N-[4-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 108781295
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
The IUPAC name of 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid (CID 57323016) is 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
The canonical SMILES for 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3c(F)cc4c(=O)c(O)c(C(=O)O)n(C5CC5)c4c3F)CC2)cc1.
What is the InChIKey of 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
The InChIKey is LYXIVZUYBDITJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O7S/c1-13(32)28-14-2-6-16(7-3-14)39(37,38)30-10-8-29(9-11-30)21-18(26)12-17-20(19(21)27)31(15-4-5-15)22(25(35)36)24(34)23(17)33/h2-3,6-7,12,15,34H,4-5,8-11H2,1H3,(H,28,32)(H,35,36).
What are the key properties of 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid?
7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid has a molecular weight of 562.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-acetamidophenyl)sulfonylpiperazin-1-yl]-1-cyclopropyl-6,8-difluoro-3-hydroxy-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 57323016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).