3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one

C26H31FN2O3S — CID 20905198

IUPAC3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21
InChIInChI=1S/C26H31FN2O3S/c1-5-10-29-16-25(33(31,32)24-13-18(3)6-7-19(24)4)26(30)20-14-21(27)23(15-22(20)29)28-11-8-17(2)9-12-28/h6-7,13-17H,5,8-12H2,1-4H3
InChIKeyBODDKROTVPQVGY-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.24
Rot. Bonds5

About 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one

3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one (PubChem CID 20905198) has the molecular formula C26H31FN2O3S and a molecular weight of 470.61 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one
PubChem CID20905198
Molecular FormulaC26H31FN2O3S
Molecular Weight470.61 g/mol
Exact Mass470.20
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21
InChIInChI=1S/C26H31FN2O3S/c1-5-10-29-16-25(33(31,32)24-13-18(3)6-7-19(24)4)26(30)20-14-21(27)23(15-22(20)29)28-11-8-17(2)9-12-28/h6-7,13-17H,5,8-12H2,1-4H3
InChIKeyBODDKROTVPQVGY-UHFFFAOYSA-N
XLogP5.24
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one with MolForge

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Related Compounds

3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
CID 20905202
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
1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20905060
3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one
CID 20905047
3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905169
1-ethyl-6-fluoro-3-(3-methylphenyl)sulfonyl-7-morpholin-4-ylquinolin-4-one
CID 20905220
3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one
CID 40940230
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905140
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905303
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905309

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one (CID 20905198) is 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one is CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one?
The InChIKey is BODDKROTVPQVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O3S/c1-5-10-29-16-25(33(31,32)24-13-18(3)6-7-19(24)4)26(30)20-14-21(27)23(15-22(20)29)28-11-8-17(2)9-12-28/h6-7,13-17H,5,8-12H2,1-4H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one?
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one has a molecular weight of 470.61 g/mol, XLogP of 5.24, 5 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-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one is sourced from PubChem (CID 20905198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).