N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide

C22H23ClN2OS — CID 46302000

IUPACN-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C22H23ClN2OS/c1-5-19(22(26)24-18-12-16(23)10-9-13(18)2)27-20-11-15(4)17-8-6-7-14(3)21(17)25-20/h6-12,19H,5H2,1-4H3,(H,24,26)
InChIKeyXMGWAFKUWNMIBK-UHFFFAOYSA-N
MW398.96 g/mol
LogP6.32
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide

N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide (PubChem CID 46302000) has the molecular formula C22H23ClN2OS and a molecular weight of 398.96 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
PubChem CID46302000
Molecular FormulaC22H23ClN2OS
Molecular Weight398.96 g/mol
Exact Mass398.12
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C22H23ClN2OS/c1-5-19(22(26)24-18-12-16(23)10-9-13(18)2)27-20-11-15(4)17-8-6-7-14(3)21(17)25-20/h6-12,19H,5H2,1-4H3,(H,24,26)
InChIKeyXMGWAFKUWNMIBK-UHFFFAOYSA-N
XLogP6.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.96
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302059
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-hydroxyphenyl)butanamide
CID 46302009
N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
CID 46302357
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46302008
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylpropanamide
CID 7363756
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46302020
diethyl 2-[2-(4,8-dimethylquinolin-2-yl)sulfanylbutanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46302093
N-(2,4-dimethylphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
CID 46302344
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]butanamide
CID 46303864
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)butanamide
CID 18901086
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 46302023
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)butanamide
CID 46302045

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide (CID 46302000) is N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide is CCC(Sc1cc(C)c2cccc(C)c2n1)C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide?
The InChIKey is XMGWAFKUWNMIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2OS/c1-5-19(22(26)24-18-12-16(23)10-9-13(18)2)27-20-11-15(4)17-8-6-7-14(3)21(17)25-20/h6-12,19H,5H2,1-4H3,(H,24,26).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide?
N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide has a molecular weight of 398.96 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 46302000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).