3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one

C25H22FNO5S — CID 2137236

IUPAC3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one
SMILESCOc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3C)c2cc1OC
InChIInChI=1S/C25H22FNO5S/c1-16-6-4-5-7-17(16)14-27-15-24(33(29,30)19-10-8-18(26)9-11-19)25(28)20-12-22(31-2)23(32-3)13-21(20)27/h4-13,15H,14H2,1-3H3
InChIKeyWTSOXOSYNZEFAW-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.35
Rot. Bonds6

About 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one

3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one (PubChem CID 2137236) has the molecular formula C25H22FNO5S and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one
PubChem CID2137236
Molecular FormulaC25H22FNO5S
Molecular Weight467.52 g/mol
Exact Mass467.12
IUPAC Name3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one
SMILESCOc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3C)c2cc1OC
InChIInChI=1S/C25H22FNO5S/c1-16-6-4-5-7-17(16)14-27-15-24(33(29,30)19-10-8-18(26)9-11-19)25(28)20-12-22(31-2)23(32-3)13-21(20)27/h4-13,15H,14H2,1-3H3
InChIKeyWTSOXOSYNZEFAW-UHFFFAOYSA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one (CID 2137236) is 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one is COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3C)c2cc1OC.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one?
The InChIKey is WTSOXOSYNZEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO5S/c1-16-6-4-5-7-17(16)14-27-15-24(33(29,30)19-10-8-18(26)9-11-19)25(28)20-12-22(31-2)23(32-3)13-21(20)27/h4-13,15H,14H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one?
3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one has a molecular weight of 467.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-[(2-methylphenyl)methyl]quinolin-4-one is sourced from PubChem (CID 2137236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).