1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate

C23H23FN3O5S- — CID 6980639

IUPAC1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21
InChIInChI=1S/C23H24FN3O5S/c1-3-25-14-18(23(29)30)22(28)17-12-19(24)21(13-20(17)25)26-8-10-27(11-9-26)33(31,32)16-6-4-15(2)5-7-16/h4-7,12-14H,3,8-11H2,1-2H3,(H,29,30)/p-1
InChIKeyJPUCCTDLDXXYFR-UHFFFAOYSA-M
MW472.52 g/mol
LogP1.34
Rot. Bonds5

About 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate

1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate (PubChem CID 6980639) has the molecular formula C23H23FN3O5S- and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
PubChem CID6980639
Molecular FormulaC23H23FN3O5S-
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21
InChIInChI=1S/C23H24FN3O5S/c1-3-25-14-18(23(29)30)22(28)17-12-19(24)21(13-20(17)25)26-8-10-27(11-9-26)33(31,32)16-6-4-15(2)5-7-16/h4-7,12-14H,3,8-11H2,1-2H3,(H,29,30)/p-1
InChIKeyJPUCCTDLDXXYFR-UHFFFAOYSA-M
XLogP1.34
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[4-(3,5-dichloro-2-hydroxyphenyl)sulfonylpiperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 22277586
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 56931572
CID 88745389
CID 88745389
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
1-ethyl-6-(18F)fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10892926
sodium 1-ethyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 67896247
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydrate
CID 19829982
zinc;1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate;1,10-phenanthroline;chloride
CID 71656793
1-ethyl-6-fluoro-4-oxo-7-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]quinoline-3-carboxylate
CID 6964039
7-[4-[(3-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 4187928
1-ethyl-6-fluoro-7-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 142486682
1-ethyl-6-fluoro-7-[4-(2-nitrooxyacetyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 138393228

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate (CID 6980639) is 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate?
The InChIKey is JPUCCTDLDXXYFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24FN3O5S/c1-3-25-14-18(23(29)30)22(28)17-12-19(24)21(13-20(17)25)26-8-10-27(11-9-26)33(31,32)16-6-4-15(2)5-7-16/h4-7,12-14H,3,8-11H2,1-2H3,(H,29,30)/p-1.
What are the key properties of 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate?
1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-7-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 6980639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).