3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one

C25H29FN2O3S — CID 20905047

IUPAC3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCCC(C)C3)cc21
InChIInChI=1S/C25H29FN2O3S/c1-3-4-12-28-17-24(32(30,31)19-10-6-5-7-11-19)25(29)20-14-21(26)23(15-22(20)28)27-13-8-9-18(2)16-27/h5-7,10-11,14-15,17-18H,3-4,8-9,12-13,16H2,1-2H3
InChIKeyIDVSQLFXUZAWFM-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.01
Rot. Bonds6

About 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one

3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one (PubChem CID 20905047) has the molecular formula C25H29FN2O3S and a molecular weight of 456.58 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one
PubChem CID20905047
Molecular FormulaC25H29FN2O3S
Molecular Weight456.58 g/mol
Exact Mass456.19
IUPAC Name3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCCC(C)C3)cc21
InChIInChI=1S/C25H29FN2O3S/c1-3-4-12-28-17-24(32(30,31)19-10-6-5-7-11-19)25(29)20-14-21(26)23(15-22(20)28)27-13-8-9-18(2)16-27/h5-7,10-11,14-15,17-18H,3-4,8-9,12-13,16H2,1-2H3
InChIKeyIDVSQLFXUZAWFM-UHFFFAOYSA-N
XLogP5.01
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one
CID 40940230
1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20905060
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905303
1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one
CID 92705261
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905309
1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
CID 18590436
7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 18560071
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one
CID 41069068
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905140
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one
CID 20905198
3-(3-chlorophenyl)sulfonyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-1-methylquinolin-4-one
CID 20905279
1-ethyl-6-fluoro-3-(3-methylphenyl)sulfonyl-7-morpholin-4-ylquinolin-4-one
CID 20905220

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one (CID 20905047) is 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one is CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCCC(C)C3)cc21.
What is the InChIKey of 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one?
The InChIKey is IDVSQLFXUZAWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3S/c1-3-4-12-28-17-24(32(30,31)19-10-6-5-7-11-19)25(29)20-14-21(26)23(15-22(20)28)27-13-8-9-18(2)16-27/h5-7,10-11,14-15,17-18H,3-4,8-9,12-13,16H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one?
3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one has a molecular weight of 456.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one is sourced from PubChem (CID 20905047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).