N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide

C21H21ClN2O2S — CID 46302357

IUPACN-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)c2cccc(OC)c2n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-4-18(21(25)23-15-10-8-14(22)9-11-15)27-19-12-13(2)16-6-5-7-17(26-3)20(16)24-19/h5-12,18H,4H2,1-3H3,(H,23,25)
InChIKeyVPHVZULAWUQWIQ-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.71
Rot. Bonds6

About N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide

N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide (PubChem CID 46302357) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
PubChem CID46302357
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC NameN-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
SMILESCCC(Sc1cc(C)c2cccc(OC)c2n1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClN2O2S/c1-4-18(21(25)23-15-10-8-14(22)9-11-15)27-19-12-13(2)16-6-5-7-17(26-3)20(16)24-19/h5-12,18H,4H2,1-3H3,(H,23,25)
InChIKeyVPHVZULAWUQWIQ-UHFFFAOYSA-N
XLogP5.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide
CID 46302344
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-hydroxyphenyl)butanamide
CID 46302009
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 46302399
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-(4-phenoxyphenyl)butanamide
CID 46302008
N-(5-chloro-2-methylphenyl)-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302000
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 46302421
2-(4,8-dimethylquinolin-2-yl)sulfanyl-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46302020
2-(8-methoxy-4-methylquinolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 46302335
N-(3,5-dichlorophenyl)-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 46301827
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(4,8-dimethylquinolin-2-yl)sulfanylbutanamide
CID 46302059
N-(4-methylphenyl)-2-(4,6,8-trimethylquinolin-2-yl)sulfanylbutanamide
CID 46302157
1-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylethanone
CID 46302921

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide?
The IUPAC name of N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide (CID 46302357) is N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide is CCC(Sc1cc(C)c2cccc(OC)c2n1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide?
The InChIKey is VPHVZULAWUQWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-4-18(21(25)23-15-10-8-14(22)9-11-15)27-19-12-13(2)16-6-5-7-17(26-3)20(16)24-19/h5-12,18H,4H2,1-3H3,(H,23,25).
What are the key properties of N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide?
N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide has a molecular weight of 400.93 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 46302357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).