3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one

C23H26FN3O3S — CID 20905169

IUPAC3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c(C)c1
InChIInChI=1S/C23H26FN3O3S/c1-15-5-6-21(16(2)11-15)31(29,30)22-14-26(4)19-13-20(18(24)12-17(19)23(22)28)27-9-7-25(3)8-10-27/h5-6,11-14H,7-10H2,1-4H3
InChIKeyYXICLWUTFYXANG-UHFFFAOYSA-N
MW443.54 g/mol
LogP2.88
Rot. Bonds3

About 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one

3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 20905169) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one
PubChem CID20905169
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC Name3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c(C)c1
InChIInChI=1S/C23H26FN3O3S/c1-15-5-6-21(16(2)11-15)31(29,30)22-14-26(4)19-13-20(18(24)12-17(19)23(22)28)27-9-7-25(3)8-10-27/h5-6,11-14H,7-10H2,1-4H3
InChIKeyYXICLWUTFYXANG-UHFFFAOYSA-N
XLogP2.88
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
CID 20905202
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one
CID 41069068
1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
CID 18590436
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one
CID 20905198
7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 18560071
3-(3-chlorophenyl)sulfonyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-1-methylquinolin-4-one
CID 20905279
3-(4-chlorophenyl)sulfonyl-6,7-difluoro-1-methylquinolin-4-one
CID 53337143
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905309
1-ethyl-6-fluoro-3-(3-methylphenyl)sulfonyl-7-morpholin-4-ylquinolin-4-one
CID 20905220
1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20905060
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid;hydron;methanesulfonate
CID 24883450
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905140

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 20905169) is 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one is Cc1ccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(C)CC4)c(F)cc3c2=O)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is YXICLWUTFYXANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-15-5-6-21(16(2)11-15)31(29,30)22-14-26(4)19-13-20(18(24)12-17(19)23(22)28)27-9-7-25(3)8-10-27/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one?
3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 443.54 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 20905169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).