1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one

C27H33FN2O3S — CID 20905060

IUPAC1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CC(C)CC(C)C3)cc21
InChIInChI=1S/C27H33FN2O3S/c1-5-6-11-29-17-26(34(32,33)21-9-7-18(2)8-10-21)27(31)22-13-23(28)25(14-24(22)29)30-15-19(3)12-20(4)16-30/h7-10,13-14,17,19-20H,5-6,11-12,15-16H2,1-4H3
InChIKeyOIDJEHIZSASHFQ-UHFFFAOYSA-N
MW484.64 g/mol
LogP5.56
Rot. Bonds6

About 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one

1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one (PubChem CID 20905060) has the molecular formula C27H33FN2O3S and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
PubChem CID20905060
Molecular FormulaC27H33FN2O3S
Molecular Weight484.64 g/mol
Exact Mass484.22
IUPAC Name1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CC(C)CC(C)C3)cc21
InChIInChI=1S/C27H33FN2O3S/c1-5-6-11-29-17-26(34(32,33)21-9-7-18(2)8-10-21)27(31)22-13-23(28)25(14-24(22)29)30-15-19(3)12-20(4)16-30/h7-10,13-14,17,19-20H,5-6,11-12,15-16H2,1-4H3
InChIKeyOIDJEHIZSASHFQ-UHFFFAOYSA-N
XLogP5.56
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one with MolForge

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Related Compounds

1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one
CID 92705261
3-(benzenesulfonyl)-1-butyl-6-fluoro-7-(3-methylpiperidin-1-yl)quinolin-4-one
CID 20905047
7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 18560071
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
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905303
1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 18559410
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905309
3-(3-chlorophenyl)sulfonyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-1-methylquinolin-4-one
CID 20905279
3-(benzenesulfonyl)-1-ethyl-6-fluoro-7-[(3R)-3-methylpiperidin-1-yl]quinolin-4-one
CID 40940230
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
CID 20905202
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 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one (CID 20905060) is 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one is CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CC(C)CC(C)C3)cc21.
What is the InChIKey of 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
The InChIKey is OIDJEHIZSASHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O3S/c1-5-6-11-29-17-26(34(32,33)21-9-7-18(2)8-10-21)27(31)22-13-23(28)25(14-24(22)29)30-15-19(3)12-20(4)16-30/h7-10,13-14,17,19-20H,5-6,11-12,15-16H2,1-4H3.
What are the key properties of 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one has a molecular weight of 484.64 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 20905060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).