2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide

C19H20N2OS — CID 42909036

IUPAC2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccccc1SCC#N
InChIInChI=1S/C19H20N2OS/c1-15(11-12-16-7-3-2-4-8-16)21-19(22)17-9-5-6-10-18(17)23-14-13-20/h2-10,15H,11-12,14H2,1H3,(H,21,22)
InChIKeyGOSSFYDKZJOFSN-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.05
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide

2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 42909036) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
PubChem CID42909036
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccccc1SCC#N
InChIInChI=1S/C19H20N2OS/c1-15(11-12-16-7-3-2-4-8-16)21-19(22)17-9-5-6-10-18(17)23-14-13-20/h2-10,15H,11-12,14H2,1H3,(H,21,22)
InChIKeyGOSSFYDKZJOFSN-UHFFFAOYSA-N
XLogP4.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyanomethylsulfanyl)-N-(4-hydroxybutan-2-yl)benzamide
CID 113278521
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
2-(2-methoxyethylsulfanyl)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 2218475
2-[[2-(cyanomethylsulfanyl)benzoyl]amino]-3-methoxypropanoic acid
CID 81076404
2-(cyanomethylsulfanyl)-N-(1,3-dihydroxypropan-2-yl)benzamide
CID 65312807
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-phenylbutan-2-yl)benzamide
CID 51326786
2-[[[2-(cyanomethylsulfanyl)benzoyl]amino]methyl]butanoic acid
CID 65217907
2-benzylsulfanyl-N-(2,4-dimethylpentan-3-yl)benzamide
CID 19062812
2-methylsulfanyl-N-(4-phenylbutan-2-yl)pyridine-3-carboxamide
CID 4877259
2-amino-3-chloro-N-(4-phenylbutan-2-yl)benzamide
CID 115540229
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25475198

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide (CID 42909036) is 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide is CC(CCc1ccccc1)NC(=O)c1ccccc1SCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is GOSSFYDKZJOFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-15(11-12-16-7-3-2-4-8-16)21-19(22)17-9-5-6-10-18(17)23-14-13-20/h2-10,15H,11-12,14H2,1H3,(H,21,22).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide?
2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 324.45 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 42909036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).