N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide

C13H16N2O4S — CID 64689740

IUPACN-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide
SMILESCOc1cccc(S(=O)(=O)CC(=O)N(C)CCC#N)c1
InChIInChI=1S/C13H16N2O4S/c1-15(8-4-7-14)13(16)10-20(17,18)12-6-3-5-11(9-12)19-2/h3,5-6,9H,4,8,10H2,1-2H3
InChIKeyOTRWWKRAAJJYTJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.84
Rot. Bonds6

About N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide

N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide (PubChem CID 64689740) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide
PubChem CID64689740
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide
SMILESCOc1cccc(S(=O)(=O)CC(=O)N(C)CCC#N)c1
InChIInChI=1S/C13H16N2O4S/c1-15(8-4-7-14)13(16)10-20(17,18)12-6-3-5-11(9-12)19-2/h3,5-6,9H,4,8,10H2,1-2H3
InChIKeyOTRWWKRAAJJYTJ-UHFFFAOYSA-N
XLogP0.84
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64691795
N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
CID 43803923
N-[2-[2-cyanoethyl(methyl)sulfamoyl]ethyl]-3-methoxybenzamide
CID 7617970
N,N-bis(2-cyanoethyl)-3-methoxybenzamide
CID 4626859
N-(2-aminoethyl)-2-(3-methoxyphenyl)sulfonylacetamide
CID 64696966
N,N-bis(2-cyanoethyl)-2-(3-methoxyphenyl)acetamide
CID 51185583
1-[[[2-cyanoethyl(methyl)sulfamoyl]amino]methyl]-3-methoxybenzene
CID 47164741
N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
CID 64692201
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
CID 103485778
3-[(3-chlorophenyl)sulfonylamino]-N-(2-cyanoethyl)-N-methylpropanamide
CID 78797988
1-(4-bromophenyl)-2-(3-methoxyphenyl)sulfonylethanone
CID 64641583

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide (CID 64689740) is N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide is COc1cccc(S(=O)(=O)CC(=O)N(C)CCC#N)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide?
The InChIKey is OTRWWKRAAJJYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-15(8-4-7-14)13(16)10-20(17,18)12-6-3-5-11(9-12)19-2/h3,5-6,9H,4,8,10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide?
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide has a molecular weight of 296.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide is sourced from PubChem (CID 64689740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).