3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one

C23H18ClNO4S — CID 2136742

IUPAC3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one
SMILESCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cccc(Cl)c1
InChIInChI=1S/C23H18ClNO4S/c1-29-18-10-11-21-20(13-18)23(26)22(30(27,28)19-8-3-2-4-9-19)15-25(21)14-16-6-5-7-17(24)12-16/h2-13,15H,14H2,1H3
InChIKeyMHSBIBJHBCGNNJ-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.54
Rot. Bonds5

About 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one

3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one (PubChem CID 2136742) has the molecular formula C23H18ClNO4S and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one
PubChem CID2136742
Molecular FormulaC23H18ClNO4S
Molecular Weight439.92 g/mol
Exact Mass439.06
IUPAC Name3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one
SMILESCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cccc(Cl)c1
InChIInChI=1S/C23H18ClNO4S/c1-29-18-10-11-21-20(13-18)23(26)22(30(27,28)19-8-3-2-4-9-19)15-25(21)14-16-6-5-7-17(24)12-16/h2-13,15H,14H2,1H3
InChIKeyMHSBIBJHBCGNNJ-UHFFFAOYSA-N
XLogP4.54
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(4-ethylphenyl)sulfonyl-6-methoxyquinolin-4-one
CID 18559619
3-(4-chlorophenyl)sulfonyl-6-ethoxy-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 20874595
1-[(3-chlorophenyl)methyl]-6-ethoxy-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874579
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 18560118
6-ethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874594
6-ethoxy-3-(4-fluorophenyl)sulfonyl-1-[(3-methoxyphenyl)methyl]quinolin-4-one
CID 2137277
1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874581
3-(4-fluorophenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137140
3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2135099
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 2137282
1-ethyl-6-methoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-one
CID 20874609
3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-7-methyl-1,8-naphthyridin-4-one
CID 50793152

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one (CID 2136742) is 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one is COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2Cc1cccc(Cl)c1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one?
The InChIKey is MHSBIBJHBCGNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO4S/c1-29-18-10-11-21-20(13-18)23(26)22(30(27,28)19-8-3-2-4-9-19)15-25(21)14-16-6-5-7-17(24)12-16/h2-13,15H,14H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one?
3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one has a molecular weight of 439.92 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-6-methoxyquinolin-4-one is sourced from PubChem (CID 2136742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).