2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide

C21H25ClN2O2S — CID 18901661

IUPAC2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C21H25ClN2O2S/c1-4-7-20(25)23-15-8-6-9-17(12-15)27-19(5-2)21(26)24-16-11-10-14(3)18(22)13-16/h6,8-13,19H,4-5,7H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMZBZDZCSENSKNI-UHFFFAOYSA-N
MW404.96 g/mol
LogP5.90
Rot. Bonds8

About 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide

2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide (PubChem CID 18901661) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
PubChem CID18901661
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
SMILESCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C21H25ClN2O2S/c1-4-7-20(25)23-15-8-6-9-17(12-15)27-19(5-2)21(26)24-16-11-10-14(3)18(22)13-16/h6,8-13,19H,4-5,7H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyMZBZDZCSENSKNI-UHFFFAOYSA-N
XLogP5.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903101
N-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904253
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)butanamide
CID 18901090
2-[3-(butanoylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 18901711
4-oxo-4-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylanilino]butanoic acid
CID 18897156
N-(3-chloro-4-fluorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905979
N-[3-[1-(2,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903104
4-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897165
2-[3-(butanoylamino)phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]butanamide
CID 18901651
N-(4-chlorophenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18905978
N-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907417
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)butanamide
CID 18901086

Frequently Asked Questions

What is the IUPAC name of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide?
The IUPAC name of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide (CID 18901661) is 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide.
What is the SMILES notation for 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide?
The canonical SMILES for 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide is CCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2ccc(C)c(Cl)c2)c1.
What is the InChIKey of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide?
The InChIKey is MZBZDZCSENSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-4-7-20(25)23-15-8-6-9-17(12-15)27-19(5-2)21(26)24-16-11-10-14(3)18(22)13-16/h6,8-13,19H,4-5,7H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide?
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide has a molecular weight of 404.96 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide is sourced from PubChem (CID 18901661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).