2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide

C7H12N2O4S — CID 82180952

IUPAC2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C7H12N2O4S/c1-13-4-3-9-7(10)6-14(11,12)5-2-8/h3-6H2,1H3,(H,9,10)
InChIKeyBSCSJGUZHVFKAG-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.31
Rot. Bonds6

About 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide

2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide (PubChem CID 82180952) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide
PubChem CID82180952
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CS(=O)(=O)CC#N
InChIInChI=1S/C7H12N2O4S/c1-13-4-3-9-7(10)6-14(11,12)5-2-8/h3-6H2,1H3,(H,9,10)
InChIKeyBSCSJGUZHVFKAG-UHFFFAOYSA-N
XLogP-1.31
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylsulfonyl)-N-(2-methoxyethyl)acetamide
CID 82181706
4-[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylbutanoic acid
CID 82182564
methyl 2-[1-[[2-(2-methoxyethylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetate
CID 107776835
2-(cyanomethylsulfonyl)acetohydrazide
CID 82531582
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82180848
N-(2-methoxyethyl)-2-(piperidin-4-ylmethylsulfonyl)acetamide
CID 82181995
2-[(4-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)acetamide
CID 17225063
2-(2-cyanoethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82181436
2-hydroxy-N-(2-methoxyethyl)acetamide
CID 19987818
2-(benzenesulfonyl)-N-(2-methoxyethyl)acetamide
CID 4669568
N,N'-bis(2-methoxyethyl)hexanediamide
CID 2933923
N-(2-cyanoethyl)-2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 63286365

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide (CID 82180952) is 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CS(=O)(=O)CC#N.
What is the InChIKey of 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide?
The InChIKey is BSCSJGUZHVFKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-13-4-3-9-7(10)6-14(11,12)5-2-8/h3-6H2,1H3,(H,9,10).
What are the key properties of 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide?
2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide has a molecular weight of 220.25 g/mol, XLogP of -1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 82180952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).