1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one

C28H35FN2O3S — CID 92705261

IUPAC1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21
InChIInChI=1S/C28H35FN2O3S/c1-6-7-8-30-17-27(35(33,34)22-11-18(2)9-19(3)12-22)28(32)23-13-24(29)26(14-25(23)30)31-15-20(4)10-21(5)16-31/h9,11-14,17,20-21H,6-8,10,15-16H2,1-5H3/t20-,21-/m0/s1
InChIKeyMNSBWUCDKAABJG-SFTDATJTSA-N
MW498.66 g/mol
LogP5.87
Rot. Bonds6

About 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one

1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one (PubChem CID 92705261) has the molecular formula C28H35FN2O3S and a molecular weight of 498.66 g/mol. Its IUPAC name is 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one.

Molecular Properties

Compound Name1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one
PubChem CID92705261
Molecular FormulaC28H35FN2O3S
Molecular Weight498.66 g/mol
Exact Mass498.24
IUPAC Name1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21
InChIInChI=1S/C28H35FN2O3S/c1-6-7-8-30-17-27(35(33,34)22-11-18(2)9-19(3)12-22)28(32)23-13-24(29)26(14-25(23)30)31-15-20(4)10-21(5)16-31/h9,11-14,17,20-21H,6-8,10,15-16H2,1-5H3/t20-,21-/m0/s1
InChIKeyMNSBWUCDKAABJG-SFTDATJTSA-N
XLogP5.87
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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
1-ethyl-6-fluoro-3-(3-methylphenyl)sulfonyl-7-morpholin-4-ylquinolin-4-one
CID 20905220
1-butyl-6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 18559410

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one?
The IUPAC name of 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one (CID 92705261) is 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one.
What is the SMILES notation for 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one?
The canonical SMILES for 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one is CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21.
What is the InChIKey of 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one?
The InChIKey is MNSBWUCDKAABJG-SFTDATJTSA-N. The full InChI is InChI=1S/C28H35FN2O3S/c1-6-7-8-30-17-27(35(33,34)22-11-18(2)9-19(3)12-22)28(32)23-13-24(29)26(14-25(23)30)31-15-20(4)10-21(5)16-31/h9,11-14,17,20-21H,6-8,10,15-16H2,1-5H3/t20-,21-/m0/s1.
What are the key properties of 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one?
1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one has a molecular weight of 498.66 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one is sourced from PubChem (CID 92705261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).