2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide

C13H17N3O3S — CID 79186471

IUPAC2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H17N3O3S/c1-15(2)13(17)10-16(3)20(18,19)12-6-4-11(5-7-12)8-9-14/h4-7H,8,10H2,1-3H3
InChIKeyLFAFNSUBYTWVMR-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.46
Rot. Bonds5

About 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide

2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide (PubChem CID 79186471) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
PubChem CID79186471
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H17N3O3S/c1-15(2)13(17)10-16(3)20(18,19)12-6-4-11(5-7-12)8-9-14/h4-7H,8,10H2,1-3H3
InChIKeyLFAFNSUBYTWVMR-UHFFFAOYSA-N
XLogP0.46
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230211
4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 43215458
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 79184931
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79186235
4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016
4-(cyanomethyl)-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 79185156
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24669701
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796916

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide (CID 79186471) is 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is LFAFNSUBYTWVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-15(2)13(17)10-16(3)20(18,19)12-6-4-11(5-7-12)8-9-14/h4-7H,8,10H2,1-3H3.
What are the key properties of 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide?
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 295.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 79186471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).