4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile

C18H14N2O3S — CID 71821455

IUPAC4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile
SMILESCOc1c(S(=O)(=O)c2ccc(C#N)cc2)cnc2ccc(C)cc12
InChIInChI=1S/C18H14N2O3S/c1-12-3-8-16-15(9-12)18(23-2)17(11-20-16)24(21,22)14-6-4-13(10-19)5-7-14/h3-9,11H,1-2H3
InChIKeyHDQXOZHCAOCSDW-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.26
Rot. Bonds3

About 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile

4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile (PubChem CID 71821455) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile
PubChem CID71821455
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile
SMILESCOc1c(S(=O)(=O)c2ccc(C#N)cc2)cnc2ccc(C)cc12
InChIInChI=1S/C18H14N2O3S/c1-12-3-8-16-15(9-12)18(23-2)17(11-20-16)24(21,22)14-6-4-13(10-19)5-7-14/h3-9,11H,1-2H3
InChIKeyHDQXOZHCAOCSDW-UHFFFAOYSA-N
XLogP3.26
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-6-methylquinolin-3-yl)sulfonyl-2-fluorobenzonitrile
CID 71823826
4-chloro-3-(3,4-dichlorophenyl)sulfonyl-6-methylquinoline
CID 71823834
6-methoxy-N-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 146080934
3-(4-chlorophenyl)sulfonyl-N-(3-methoxyphenyl)-6-methylquinolin-4-amine
CID 18590226
4-chloro-3-(3-fluorophenyl)sulfonyl-6-methylquinoline
CID 56923459
6-chloro-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 18560312
(4-methoxyphenyl)-[6-methyl-4-(4-methylphenyl)sulfonylquinolin-3-yl]methanone
CID 2138245
6-methyl-4-(3,4,5-trimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 45283848
4-tert-butyl-6-methylquinoline-3-carbonitrile
CID 105482297
6-fluoro-N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfonylquinolin-4-amine
CID 18590831
4-chloro-3-(3,4-dimethylphenyl)sulfonyl-6-methoxyquinoline
CID 56923475
1-methoxy-4-methyl-2-(4-methylphenyl)sulfonylbenzene
CID 145226676

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile (CID 71821455) is 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile is COc1c(S(=O)(=O)c2ccc(C#N)cc2)cnc2ccc(C)cc12.
What is the InChIKey of 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile?
The InChIKey is HDQXOZHCAOCSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-12-3-8-16-15(9-12)18(23-2)17(11-20-16)24(21,22)14-6-4-13(10-19)5-7-14/h3-9,11H,1-2H3.
What are the key properties of 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile?
4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile has a molecular weight of 338.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-6-methylquinolin-3-yl)sulfonylbenzonitrile is sourced from PubChem (CID 71821455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).