N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide

C13H17N3O4S — CID 82915793

IUPACN-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)NCCC#N)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H17N3O4S/c1-9-6-10(2)13(11(7-9)21(15,18)19)20-8-12(17)16-5-3-4-14/h6-7H,3,5,8H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyUQPKPLUCZQQWGG-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.36
Rot. Bonds6

About N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide

N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide (PubChem CID 82915793) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide
PubChem CID82915793
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameN-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)NCCC#N)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H17N3O4S/c1-9-6-10(2)13(11(7-9)21(15,18)19)20-8-12(17)16-5-3-4-14/h6-7H,3,5,8H2,1-2H3,(H,16,17)(H2,15,18,19)
InChIKeyUQPKPLUCZQQWGG-UHFFFAOYSA-N
XLogP0.36
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911677
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-ethylacetamide
CID 82915317
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-2,6-dimethylbenzenesulfonyl chloride
CID 82912151
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 82916982
2-(3-chloro-2-methylprop-2-enoxy)-3,5-dimethylbenzenesulfonamide
CID 106439089
2-[(Z)-2,3-dichloroprop-2-enoxy]-3,5-dimethylbenzenesulfonamide
CID 82915155
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
2-(2,4-dimethyl-6-sulfamoylphenoxy)-N-propylpropanamide
CID 82917132
3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 43092392
N-(2-amino-2-methylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 119628968
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide (CID 82915793) is N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide is Cc1cc(C)c(OCC(=O)NCCC#N)c(S(N)(=O)=O)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide?
The InChIKey is UQPKPLUCZQQWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-9-6-10(2)13(11(7-9)21(15,18)19)20-8-12(17)16-5-3-4-14/h6-7H,3,5,8H2,1-2H3,(H,16,17)(H2,15,18,19).
What are the key properties of N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide?
N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide has a molecular weight of 311.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2,4-dimethyl-6-sulfamoylphenoxy)acetamide is sourced from PubChem (CID 82915793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).