4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide

C13H15N3O2S — CID 79185385

IUPAC4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O2S/c1-11(9-15)10-16(2)19(17,18)13-5-3-12(4-6-13)7-8-14/h3-6,11H,7,10H2,1-2H3
InChIKeyFVAYOBOSMBFLTP-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.53
Rot. Bonds5

About 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide

4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide (PubChem CID 79185385) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
PubChem CID79185385
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
SMILESCC(C#N)CN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C13H15N3O2S/c1-11(9-15)10-16(2)19(17,18)13-5-3-12(4-6-13)7-8-14/h3-6,11H,7,10H2,1-2H3
InChIKeyFVAYOBOSMBFLTP-UHFFFAOYSA-N
XLogP1.53
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanoethyl)-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79186235
N-(2-cyanopropyl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 62158366
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214
4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 79184931
4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230211
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 42961147
4-(cyanomethyl)-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115672016
4-(cyanomethyl)-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 79185156
2-chloro-N-(2-cyanopropyl)-N-methylpyridine-4-sulfonamide
CID 61046101
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide (CID 79185385) is 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide is CC(C#N)CN(C)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
The InChIKey is FVAYOBOSMBFLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-11(9-15)10-16(2)19(17,18)13-5-3-12(4-6-13)7-8-14/h3-6,11H,7,10H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide?
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide has a molecular weight of 277.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 79185385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).