3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide

C17H16N2O3S — CID 60511881

IUPAC3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cccc(CC#N)c2)cc1
InChIInChI=1S/C17H16N2O3S/c1-23(21,22)16-7-5-14(6-8-16)12-19-17(20)15-4-2-3-13(11-15)9-10-18/h2-8,11H,9,12H2,1H3,(H,19,20)
InChIKeyDBXMMERFJNMWII-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.09
Rot. Bonds5

About 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide

3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide (PubChem CID 60511881) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
PubChem CID60511881
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2cccc(CC#N)c2)cc1
InChIInChI=1S/C17H16N2O3S/c1-23(21,22)16-7-5-14(6-8-16)12-19-17(20)15-4-2-3-13(11-15)9-10-18/h2-8,11H,9,12H2,1H3,(H,19,20)
InChIKeyDBXMMERFJNMWII-UHFFFAOYSA-N
XLogP2.09
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyanomethyl)-N-propylbenzamide
CID 82178980
3-(cyanomethyl)-N-methylbenzamide
CID 69441046
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-methylsulfonylbenzamide
CID 55846283
3-(cyanomethyl)-N-(2-hydroxyethyl)benzamide
CID 78885620
N-[(4-methylsulfonylphenyl)methyl]-3-[3-(3-pyridin-3-ylphenyl)prop-1-ynyl]benzamide
CID 10227671
3,4-difluoro-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 110784508
3-(cyanomethyl)-N-(2-methoxyethyl)benzamide
CID 59900568
2-[3-(3-chlorophenyl)prop-1-ynyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 10225173
3-(cyanomethyl)benzohydrazide
CID 68715824
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-methylsulfonylbenzamide
CID 26454671
N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103764055
N-[(4-aminophenyl)methyl]-4-methylsulfonylbenzamide
CID 60892970

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide (CID 60511881) is 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide is CS(=O)(=O)c1ccc(CNC(=O)c2cccc(CC#N)c2)cc1.
What is the InChIKey of 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is DBXMMERFJNMWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-23(21,22)16-7-5-14(6-8-16)12-19-17(20)15-4-2-3-13(11-15)9-10-18/h2-8,11H,9,12H2,1H3,(H,19,20).
What are the key properties of 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide?
3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 328.39 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-N-[(4-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 60511881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).