2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide

C15H20N2O3S — CID 103712529

IUPAC2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
SMILESCOCCC(C)(O)CNC(=O)c1ccccc1SCC#N
InChIInChI=1S/C15H20N2O3S/c1-15(19,7-9-20-2)11-17-14(18)12-5-3-4-6-13(12)21-10-8-16/h3-6,19H,7,9-11H2,1-2H3,(H,17,18)
InChIKeyJLERRBQLIJFEQV-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.82
Rot. Bonds8

About 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide

2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide (PubChem CID 103712529) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
PubChem CID103712529
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
SMILESCOCCC(C)(O)CNC(=O)c1ccccc1SCC#N
InChIInChI=1S/C15H20N2O3S/c1-15(19,7-9-20-2)11-17-14(18)12-5-3-4-6-13(12)21-10-8-16/h3-6,19H,7,9-11H2,1-2H3,(H,17,18)
InChIKeyJLERRBQLIJFEQV-UHFFFAOYSA-N
XLogP1.82
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyanomethylsulfanyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66178952
2-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249207
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-iodobenzamide
CID 103712714
2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81076404
2-ethoxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 103712220
(2R)-2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926764
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-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-phenylacetamide
CID 106254706
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide (CID 103712529) is 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide is COCCC(C)(O)CNC(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
The InChIKey is JLERRBQLIJFEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(19,7-9-20-2)11-17-14(18)12-5-3-4-6-13(12)21-10-8-16/h3-6,19H,7,9-11H2,1-2H3,(H,17,18).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide?
2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide has a molecular weight of 308.40 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide is sourced from PubChem (CID 103712529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).