N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide

C9H16N2O4S — CID 61210411

IUPACN-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide
SMILESCOCCS(=O)(=O)CC(=O)N(C)CCC#N
InChIInChI=1S/C9H16N2O4S/c1-11(5-3-4-10)9(12)8-16(13,14)7-6-15-2/h3,5-8H2,1-2H3
InChIKeyZPKLKPTXAJEWGT-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.58
Rot. Bonds7

About N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide

N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide (PubChem CID 61210411) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide
PubChem CID61210411
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC NameN-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide
SMILESCOCCS(=O)(=O)CC(=O)N(C)CCC#N
InChIInChI=1S/C9H16N2O4S/c1-11(5-3-4-10)9(12)8-16(13,14)7-6-15-2/h3,5-8H2,1-2H3
InChIKeyZPKLKPTXAJEWGT-UHFFFAOYSA-N
XLogP-0.58
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanoethyl)-3-methoxy-N-methylpropanamide
CID 43289311
N-butyl-2-(2-cyanoethylsulfonyl)-N-methylacetamide
CID 82181522
2-[bis(2-methoxyethyl)amino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60672925
methyl 3-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfonylpropanoate
CID 64689982
N-(2-cyanoethyl)-N-methyl-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanamide
CID 114232257
N-(2-cyanoethyl)-2-(4-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64691795
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856
N-(2-cyanoethyl)-N-methylpropanamide
CID 21036687
2-(2-methoxyethylsulfonyl)-N,N-bis(2-methylpropyl)acetamide
CID 78852670
N-(2-cyanoethyl)-2-(3-methoxyphenyl)sulfonyl-N-methylacetamide
CID 64689740
2-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)acetamide
CID 63681268
N-(2-cyanoethyl)-N-ethyl-3-methoxypropanamide
CID 62589868

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide (CID 61210411) is N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide is COCCS(=O)(=O)CC(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide?
The InChIKey is ZPKLKPTXAJEWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-11(5-3-4-10)9(12)8-16(13,14)7-6-15-2/h3,5-8H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide?
N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide has a molecular weight of 248.30 g/mol, XLogP of -0.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(2-methoxyethylsulfonyl)-N-methylacetamide is sourced from PubChem (CID 61210411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).