3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one

C24H27FN2O3S — CID 41069068

IUPAC3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one
SMILESCc1ccc(C)c(S(=O)(=O)c2cn(C)c3cc(N4CCC[C@H](C)C4)c(F)cc3c2=O)c1
InChIInChI=1S/C24H27FN2O3S/c1-15-7-8-17(3)22(10-15)31(29,30)23-14-26(4)20-12-21(19(25)11-18(20)24(23)28)27-9-5-6-16(2)13-27/h7-8,10-12,14,16H,5-6,9,13H2,1-4H3/t16-/m0/s1
InChIKeyCHIDBBGBRHYSSA-INIZCTEOSA-N
MW442.56 g/mol
LogP4.36
Rot. Bonds3

About 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one

3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one (PubChem CID 41069068) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one
PubChem CID41069068
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one
SMILESCc1ccc(C)c(S(=O)(=O)c2cn(C)c3cc(N4CCC[C@H](C)C4)c(F)cc3c2=O)c1
InChIInChI=1S/C24H27FN2O3S/c1-15-7-8-17(3)22(10-15)31(29,30)23-14-26(4)20-12-21(19(25)11-18(20)24(23)28)27-9-5-6-16(2)13-27/h7-8,10-12,14,16H,5-6,9,13H2,1-4H3/t16-/m0/s1
InChIKeyCHIDBBGBRHYSSA-INIZCTEOSA-N
XLogP4.36
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one with MolForge

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Related Compounds

3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one
CID 20905198
3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905169
1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
CID 18590436
3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one
CID 40940230
3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one
CID 20905047
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
CID 20905202
3-(3-chlorophenyl)sulfonyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-1-methylquinolin-4-one
CID 20905279
7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 18560071
1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20905060
1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one
CID 92705261
3-(4-chlorophenyl)sulfonyl-6,7-difluoro-1-methylquinolin-4-one
CID 53337143
2,5-dimethyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132655966

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one (CID 41069068) is 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one is Cc1ccc(C)c(S(=O)(=O)c2cn(C)c3cc(N4CCC[C@H](C)C4)c(F)cc3c2=O)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one?
The InChIKey is CHIDBBGBRHYSSA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c1-15-7-8-17(3)22(10-15)31(29,30)23-14-26(4)20-12-21(19(25)11-18(20)24(23)28)27-9-5-6-16(2)13-27/h7-8,10-12,14,16H,5-6,9,13H2,1-4H3/t16-/m0/s1.
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one?
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one has a molecular weight of 442.56 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one is sourced from PubChem (CID 41069068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).