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

C12H16N2O3S — CID 79184931

IUPAC4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-14(9-10-17-2)18(15,16)12-5-3-11(4-6-12)7-8-13/h3-6H,7,9-10H2,1-2H3
InChIKeyZABISAODSMIDSE-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.02
Rot. Bonds6

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

4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 79184931) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
PubChem CID79184931
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C12H16N2O3S/c1-14(9-10-17-2)18(15,16)12-5-3-11(4-6-12)7-8-13/h3-6H,7,9-10H2,1-2H3
InChIKeyZABISAODSMIDSE-UHFFFAOYSA-N
XLogP1.02
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230211
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
2-[4-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]acetonitrile
CID 61427477
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
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
CID 79185686
4-(cyanomethyl)-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039708
2-(4-propan-2-ylsulfonylphenyl)acetonitrile
CID 82473214

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (CID 79184931) is 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is COCCN(C)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is ZABISAODSMIDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-14(9-10-17-2)18(15,16)12-5-3-11(4-6-12)7-8-13/h3-6H,7,9-10H2,1-2H3.
What are the key properties of 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 268.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 79184931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).