2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide

C7H12N2O3S — CID 64641675

IUPAC2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide
SMILESCC(CS(C)(=O)=O)NC(=O)CC#N
InChIInChI=1S/C7H12N2O3S/c1-6(5-13(2,11)12)9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10)
InChIKeyGMVGDBQZBNPSRT-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.55
Rot. Bonds4

About 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide

2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide (PubChem CID 64641675) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide.

Molecular Properties

Compound Name2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide
PubChem CID64641675
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide
SMILESCC(CS(C)(=O)=O)NC(=O)CC#N
InChIInChI=1S/C7H12N2O3S/c1-6(5-13(2,11)12)9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10)
InChIKeyGMVGDBQZBNPSRT-UHFFFAOYSA-N
XLogP-0.55
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide?
The IUPAC name of 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide (CID 64641675) is 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide.
What is the SMILES notation for 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide?
The canonical SMILES for 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide is CC(CS(C)(=O)=O)NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide?
The InChIKey is GMVGDBQZBNPSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-6(5-13(2,11)12)9-7(10)3-4-8/h6H,3,5H2,1-2H3,(H,9,10).
What are the key properties of 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide?
2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide has a molecular weight of 204.25 g/mol, XLogP of -0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1-methylsulfonylpropan-2-yl)acetamide is sourced from PubChem (CID 64641675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).