4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide

C18H17N3O4S — CID 9429063

IUPAC4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCNC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)CC#N)cc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-20-17(22)14-6-8-16(9-7-14)21-18(23)15-4-2-13(3-5-15)12-26(24,25)11-10-19/h2-9H,11-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyXGGNIRRPLVXCOX-UHFFFAOYSA-N
MW371.42 g/mol
LogP1.74
Rot. Bonds6

About 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide

4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide (PubChem CID 9429063) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide
PubChem CID9429063
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide
SMILESCNC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)CC#N)cc2)cc1
InChIInChI=1S/C18H17N3O4S/c1-20-17(22)14-6-8-16(9-7-14)21-18(23)15-4-2-13(3-5-15)12-26(24,25)11-10-19/h2-9H,11-12H2,1H3,(H,20,22)(H,21,23)
InChIKeyXGGNIRRPLVXCOX-UHFFFAOYSA-N
XLogP1.74
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
N-methyl-4-(1,2,2-tricyanoethenylamino)benzamide
CID 168610772
sodium [4-(methylcarbamoyl)phenyl]methanesulfonate
CID 59940234
3-cyano-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 2649522
N-[4-(cyanomethyl)phenyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 17200572
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
4-methyl-N-[4-(methylaminomethyl)phenyl]benzamide
CID 106909933
N-[4-(methylcarbamoylamino)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 46518330
4-fluoro-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 24632207
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159
4-[(2-amino-4-methylsulfonylbutanoyl)amino]-N-methylbenzamide
CID 43702745
methyl 2-[4-[(4-cyanobenzoyl)amino]phenyl]acetate
CID 36829844

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide?
The IUPAC name of 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide (CID 9429063) is 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide.
What is the SMILES notation for 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide?
The canonical SMILES for 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide is CNC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)CC#N)cc2)cc1.
What is the InChIKey of 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide?
The InChIKey is XGGNIRRPLVXCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-20-17(22)14-6-8-16(9-7-14)21-18(23)15-4-2-13(3-5-15)12-26(24,25)11-10-19/h2-9H,11-12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide?
4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide has a molecular weight of 371.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide is sourced from PubChem (CID 9429063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).