2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide

C16H22N2O2S — CID 66178952

IUPAC2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
SMILESCC(C)CC(C)(O)CNC(=O)c1ccccc1SCC#N
InChIInChI=1S/C16H22N2O2S/c1-12(2)10-16(3,20)11-18-15(19)13-6-4-5-7-14(13)21-9-8-17/h4-7,12,20H,9-11H2,1-3H3,(H,18,19)
InChIKeyJBEGVGMZYGQZSM-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.83
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide

2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide (PubChem CID 66178952) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
PubChem CID66178952
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
SMILESCC(C)CC(C)(O)CNC(=O)c1ccccc1SCC#N
InChIInChI=1S/C16H22N2O2S/c1-12(2)10-16(3,20)11-18-15(19)13-6-4-5-7-14(13)21-9-8-17/h4-7,12,20H,9-11H2,1-3H3,(H,18,19)
InChIKeyJBEGVGMZYGQZSM-UHFFFAOYSA-N
XLogP2.83
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712529
N-(2-hydroxy-2,4-dimethylpentyl)-2-iodobenzamide
CID 66178734
2-(ethylamino)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66172270
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
4-[[2-(cyanomethylsulfanyl)benzoyl]amino]butanoic acid
CID 43354952
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79380868
2-(cyanomethylsulfanyl)-N,N-dimethylbenzamide
CID 60692429
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide (CID 66178952) is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide is CC(C)CC(C)(O)CNC(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
The InChIKey is JBEGVGMZYGQZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12(2)10-16(3,20)11-18-15(19)13-6-4-5-7-14(13)21-9-8-17/h4-7,12,20H,9-11H2,1-3H3,(H,18,19).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide?
2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide has a molecular weight of 306.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide is sourced from PubChem (CID 66178952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).