[4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone

C27H25NO5S — CID 20882692

IUPAC[4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2ncc(C(=O)c3ccc(C)cc3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2cc1OC
InChIInChI=1S/C27H25NO5S/c1-16-6-9-19(10-7-16)26(29)22-15-28-23-14-25(33-5)24(32-4)13-21(23)27(22)34(30,31)20-11-8-17(2)18(3)12-20/h6-15H,1-5H3
InChIKeyCIZVDDKIFNBWAG-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.24
Rot. Bonds6

About [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone

[4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone (PubChem CID 20882692) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone
PubChem CID20882692
Molecular FormulaC27H25NO5S
Molecular Weight475.57 g/mol
Exact Mass475.15
IUPAC Name[4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone
SMILESCOc1cc2ncc(C(=O)c3ccc(C)cc3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2cc1OC
InChIInChI=1S/C27H25NO5S/c1-16-6-9-19(10-7-16)26(29)22-15-28-23-14-25(33-5)24(32-4)13-21(23)27(22)34(30,31)20-11-8-17(2)18(3)12-20/h6-15H,1-5H3
InChIKeyCIZVDDKIFNBWAG-UHFFFAOYSA-N
XLogP5.24
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)-[6-methyl-4-(4-methylphenyl)sulfonylquinolin-3-yl]methanone
CID 2138245
[4-(4-chlorophenyl)sulfonyl-6-methylquinolin-3-yl]-(4-methylphenyl)methanone
CID 20882685
[4-(3,4-dimethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
CID 2151438
[6-methoxy-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-(4-methoxyphenyl)methanone
CID 2137538
[4-(benzenesulfonyl)-6-methoxyquinolin-3-yl]-(3,4-dimethylphenyl)methanone
CID 18559754
[6-chloro-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-phenylmethanone
CID 2137534
N-(4-chlorophenyl)-6,7-dimethoxy-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 16804653
[4-(3,4-dimethylphenyl)sulfonyl-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 50757611
[6-chloro-4-(4-fluorophenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
CID 2138360
[6-chloro-4-(4-ethylphenyl)sulfonylquinolin-3-yl]-(4-ethoxyphenyl)methanone
CID 2150597
4-chloro-3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinoline
CID 56923475
methyl 4-chloro-6,7-dimethoxyquinoline-3-carboxylate
CID 102614410

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone (CID 20882692) is [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone is COc1cc2ncc(C(=O)c3ccc(C)cc3)c(S(=O)(=O)c3ccc(C)c(C)c3)c2cc1OC.
What is the InChIKey of [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone?
The InChIKey is CIZVDDKIFNBWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-16-6-9-19(10-7-16)26(29)22-15-28-23-14-25(33-5)24(32-4)13-21(23)27(22)34(30,31)20-11-8-17(2)18(3)12-20/h6-15H,1-5H3.
What are the key properties of [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone?
[4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone has a molecular weight of 475.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenyl)sulfonyl-6,7-dimethoxyquinolin-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 20882692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).