N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide

C13H16N2O4S — CID 64691795

IUPACN-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-15(9-3-8-14)13(16)10-20(17,18)12-6-4-11(19-2)5-7-12/h4-7H,3,9-10H2,1-2H3
InChIKeyAXXVURBMSRBEDD-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.84
Rot. Bonds6

About N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide

N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide (PubChem CID 64691795) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
PubChem CID64691795
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
SMILESCOc1ccc(S(=O)(=O)CC(=O)N(C)CCC#N)cc1
InChIInChI=1S/C13H16N2O4S/c1-15(9-3-8-14)13(16)10-20(17,18)12-6-4-11(19-2)5-7-12/h4-7H,3,9-10H2,1-2H3
InChIKeyAXXVURBMSRBEDD-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
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
N-(2-cyanoethyl)-N-methyl-3-(4-methylsulfonylphenoxy)propanamide
CID 43806975
N-(2-cyanoethyl)-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 60707481
2-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 112779738
2-(4-methoxyphenyl)sulfonyl-N,N-bis(2-methylpropyl)acetamide
CID 86992855
N-(2-cyanoethyl)-2-(2,5-dichlorophenyl)sulfonyl-N-methylacetamide
CID 64692201
N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide
CID 61210411
2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 47218302
(3,5-dimethoxyphenyl) N-(2-cyanoethyl)-N-methylcarbamate
CID 116819944
2-amino-N-(2-cyanoethyl)-5-methoxy-N-methylbenzamide
CID 54878508
2-[(4-methoxyphenyl)sulfonylmethyl]prop-2-enoic acid
CID 18459278

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide (CID 64691795) is N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide is COc1ccc(S(=O)(=O)CC(=O)N(C)CCC#N)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide?
The InChIKey is AXXVURBMSRBEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-15(9-3-8-14)13(16)10-20(17,18)12-6-4-11(19-2)5-7-12/h4-7H,3,9-10H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide?
N-(2-cyanoethyl)-2-(4-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-(4-methoxyphenyl)sulfonyl-N-methylacetamide is sourced from PubChem (CID 64691795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).