N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide

C17H17N3O3S — CID 19062669

IUPACN-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C17H17N3O3S/c1-12-11-14(5-8-16(12)20-24(2,22)23)17(21)19-15-6-3-13(4-7-15)9-10-18/h3-8,11,20H,9H2,1-2H3,(H,19,21)
InChIKeyDXJVIVUJSLUCRK-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.68
Rot. Bonds5

About N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide

N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide (PubChem CID 19062669) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide
PubChem CID19062669
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C17H17N3O3S/c1-12-11-14(5-8-16(12)20-24(2,22)23)17(21)19-15-6-3-13(4-7-15)9-10-18/h3-8,11,20H,9H2,1-2H3,(H,19,21)
InChIKeyDXJVIVUJSLUCRK-UHFFFAOYSA-N
XLogP2.68
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
N-(4-bromo-3-methylphenyl)-4-(methanesulfonamido)-3-methylbenzamide
CID 19062672
N-[4-(cyanomethyl)phenyl]-4-methyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 1249944
N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
CID 103955439
N-(4-ethylphenyl)-3-methyl-4-(methylamino)benzamide
CID 63210110
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
N-(4-fluorophenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 19062500
N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41454864
N-[4-(cyanomethyl)phenyl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 35708143
4-(methanesulfonamido)-3-methyl-N-prop-2-enylbenzamide
CID 41468209
4-(methanesulfonamido)-3-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 30396142
4-bromo-3-chloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 80966309

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide (CID 19062669) is N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide?
The InChIKey is DXJVIVUJSLUCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-12-11-14(5-8-16(12)20-24(2,22)23)17(21)19-15-6-3-13(4-7-15)9-10-18/h3-8,11,20H,9H2,1-2H3,(H,19,21).
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide?
N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide has a molecular weight of 343.41 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-(methanesulfonamido)-3-methylbenzamide is sourced from PubChem (CID 19062669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).