6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one

C28H29NO5S — CID 2138645

IUPAC6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one
SMILESCOc1cc2c(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cn(Cc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C28H29NO5S/c1-18(2)21-10-12-22(13-11-21)35(31,32)27-17-29(16-20-8-6-19(3)7-9-20)24-15-26(34-5)25(33-4)14-23(24)28(27)30/h6-15,17-18H,16H2,1-5H3
InChIKeyBPEKNLFKELJMOK-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.33
Rot. Bonds7

About 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one

6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one (PubChem CID 2138645) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one
PubChem CID2138645
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one
SMILESCOc1cc2c(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cn(Cc3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C28H29NO5S/c1-18(2)21-10-12-22(13-11-21)35(31,32)27-17-29(16-20-8-6-19(3)7-9-20)24-15-26(34-5)25(33-4)14-23(24)28(27)30/h6-15,17-18H,16H2,1-5H3
InChIKeyBPEKNLFKELJMOK-UHFFFAOYSA-N
XLogP5.33
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 2140958
3-(4-fluorophenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137140
6-fluoro-3-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2138212
6-fluoro-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874575
3-(4-ethoxyphenyl)sulfonyl-6-methoxy-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2135099
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2137247
6,7-dimethoxy-3-(4-methylbenzoyl)-1-[(4-methylphenyl)methyl]quinolin-4-one
CID 2136839
6-fluoro-3-(4-fluorophenyl)sulfonyl-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 2137282
6,7-difluoro-1-[(3-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 18559374
1-benzyl-3-[2-(4-chlorophenyl)ethylsulfonyl]-6,7-dimethoxyquinolin-4-one
CID 53321991
1-[(3-chlorophenyl)methyl]-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20874581
1-benzyl-3-(4-ethylphenyl)sulfonyl-6-methoxyquinolin-4-one
CID 18559619

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one?
The IUPAC name of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one (CID 2138645) is 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one.
What is the SMILES notation for 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one?
The canonical SMILES for 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one is COc1cc2c(=O)c(S(=O)(=O)c3ccc(C(C)C)cc3)cn(Cc3ccc(C)cc3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one?
The InChIKey is BPEKNLFKELJMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-18(2)21-10-12-22(13-11-21)35(31,32)27-17-29(16-20-8-6-19(3)7-9-20)24-15-26(34-5)25(33-4)14-23(24)28(27)30/h6-15,17-18H,16H2,1-5H3.
What are the key properties of 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one?
6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one has a molecular weight of 491.61 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1-[(4-methylphenyl)methyl]-3-(4-propan-2-ylphenyl)sulfonylquinolin-4-one is sourced from PubChem (CID 2138645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).