2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide

C18H18ClN3OS — CID 23942332

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
SMILESCCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-3-16(17(23)20-12-9-8-11(2)13(19)10-12)24-18-21-14-6-4-5-7-15(14)22-18/h4-10,16H,3H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyUFYQUDRGJRSJNB-UHFFFAOYSA-N
MW359.88 g/mol
LogP5.03
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide (PubChem CID 23942332) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
PubChem CID23942332
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
SMILESCCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C18H18ClN3OS/c1-3-16(17(23)20-12-9-8-11(2)13(19)10-12)24-18-21-14-6-4-5-7-15(14)22-18/h4-10,16H,3H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyUFYQUDRGJRSJNB-UHFFFAOYSA-N
XLogP5.03
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.88
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136686169
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]butanamide
CID 136685408
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1160471
N-(3-chloro-4-methylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 21233629
N-(4-fluorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 24557244
N-(3-chloro-4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686097
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-oxo-2-phenyl-1H-pyrazol-5-yl)butanamide
CID 23830244
N-(3-chloro-4-methylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylbutanamide
CID 46300903
2-[3-(butanoylamino)phenyl]sulfanyl-N-(3-chloro-4-methylphenyl)butanamide
CID 18901661
2-(3H-imidazo[4,5-c]pyridin-2-ylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 20890966

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide (CID 23942332) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide is CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide?
The InChIKey is UFYQUDRGJRSJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-3-16(17(23)20-12-9-8-11(2)13(19)10-12)24-18-21-14-6-4-5-7-15(14)22-18/h4-10,16H,3H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide has a molecular weight of 359.88 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide is sourced from PubChem (CID 23942332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).