N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide

C12H13N3O2S — CID 79186235

IUPACN-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
SMILESCC(C#N)N(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H13N3O2S/c1-10(9-14)15(2)18(16,17)12-5-3-11(4-6-12)7-8-13/h3-6,10H,7H2,1-2H3
InChIKeyWJXDHUQMHQBYPY-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.29
Rot. Bonds4

About N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide

N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide (PubChem CID 79186235) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
PubChem CID79186235
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC NameN-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
SMILESCC(C#N)N(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H13N3O2S/c1-10(9-14)15(2)18(16,17)12-5-3-11(4-6-12)7-8-13/h3-6,10H,7H2,1-2H3
InChIKeyWJXDHUQMHQBYPY-UHFFFAOYSA-N
XLogP1.29
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
N-[(1R)-1-cyanoethyl]-N-methyl-4-methylsulfanylbenzenesulfonamide
CID 124888303
4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230211
4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 79184931
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
4-(cyanomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 79186157
4-(cyanomethyl)benzenesulfonyl fluoride
CID 165452761
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917
4-(cyanomethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 79477174

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide (CID 79186235) is N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide is CC(C#N)N(C)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide?
The InChIKey is WJXDHUQMHQBYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-10(9-14)15(2)18(16,17)12-5-3-11(4-6-12)7-8-13/h3-6,10H,7H2,1-2H3.
What are the key properties of N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide?
N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide has a molecular weight of 263.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 79186235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).