1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one

C23H17ClFNO3S — CID 20874581

IUPAC1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C23H17ClFNO3S/c1-15-5-8-19(9-6-15)30(28,29)22-14-26(13-16-3-2-4-17(24)11-16)21-10-7-18(25)12-20(21)23(22)27/h2-12,14H,13H2,1H3
InChIKeyNEHXZBSISGFOND-UHFFFAOYSA-N
MW441.91 g/mol
LogP4.98
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one

1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one (PubChem CID 20874581) has the molecular formula C23H17ClFNO3S and a molecular weight of 441.91 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
PubChem CID20874581
Molecular FormulaC23H17ClFNO3S
Molecular Weight441.91 g/mol
Exact Mass441.06
IUPAC Name1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
SMILESCc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C23H17ClFNO3S/c1-15-5-8-19(9-6-15)30(28,29)22-14-26(13-16-3-2-4-17(24)11-16)21-10-7-18(25)12-20(21)23(22)27/h2-12,14H,13H2,1H3
InChIKeyNEHXZBSISGFOND-UHFFFAOYSA-N
XLogP4.98
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874575
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137247
1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874579
6-fluoro-3-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2138212
6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 18559374
3-(4-fluorophenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137140
3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one
CID 2136742
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoroquinolin-4-one
CID 20874612
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 2137282
7-(diethylamino)-6-fluoro-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20905068
N-(3-chlorophenyl)-2-[6-fluoro-3-(4-fluorophenyl)sulfonyl-4-oxoquinolin-1-yl]acetamide
CID 20869314
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874594

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one (CID 20874581) is 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one is Cc1ccc(S(=O)(=O)c2cn(Cc3cccc(Cl)c3)c3ccc(F)cc3c2=O)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
The InChIKey is NEHXZBSISGFOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFNO3S/c1-15-5-8-19(9-6-15)30(28,29)22-14-26(13-16-3-2-4-17(24)11-16)21-10-7-18(25)12-20(21)23(22)27/h2-12,14H,13H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one?
1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one has a molecular weight of 441.91 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 20874581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).