N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide

C13H16N2O4S — CID 43803923

IUPACN-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
SMILESCN(CCC#N)C(=O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16N2O4S/c1-15(8-4-7-14)13(16)10-19-11-5-3-6-12(9-11)20(2,17)18/h3,5-6,9H,4,8,10H2,1-2H3
InChIKeyFXMBZXOKDHDLPZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.84
Rot. Bonds6

About N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide

N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide (PubChem CID 43803923) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
PubChem CID43803923
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide
SMILESCN(CCC#N)C(=O)COc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C13H16N2O4S/c1-15(8-4-7-14)13(16)10-19-11-5-3-6-12(9-11)20(2,17)18/h3,5-6,9H,4,8,10H2,1-2H3
InChIKeyFXMBZXOKDHDLPZ-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-(3-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64689740
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)phenoxy]-N-methylacetamide
CID 60645385
N,3-dimethyl-N-[3-(3-methylsulfonylphenoxy)propyl]butanamide
CID 49009562
3-(3-aminophenoxy)-N-(2-cyanoethyl)-N-methylpropanamide
CID 61093339
N-(2-cyanoethyl)-N-methyl-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 43213636
N-benzyl-2-(3-methylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 55733109
N-(2-cyanoethyl)-2-(4-methoxy-3-nitrophenoxy)-N-methylacetamide
CID 103201685
1-cyclopropyl-2-(3-methylsulfonylphenoxy)ethanone
CID 63904019
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
CID 33051733
2-(4-aminophenyl)-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]acetamide;hydrochloride
CID 119753730
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide (CID 43803923) is N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide is CN(CCC#N)C(=O)COc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide?
The InChIKey is FXMBZXOKDHDLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-15(8-4-7-14)13(16)10-19-11-5-3-6-12(9-11)20(2,17)18/h3,5-6,9H,4,8,10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide?
N-(2-cyanoethyl)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide 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)-N-methyl-2-(3-methylsulfonylphenoxy)acetamide is sourced from PubChem (CID 43803923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).