N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide

C7H12N2O3S — CID 62046057

IUPACN-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide
SMILESCCN(CC#N)C(=O)CS(C)(=O)=O
InChIInChI=1S/C7H12N2O3S/c1-3-9(5-4-8)7(10)6-13(2,11)12/h3,5-6H2,1-2H3
InChIKeyKIHSIVDQHPEBIL-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.60
Rot. Bonds4

About N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide

N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide (PubChem CID 62046057) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide
PubChem CID62046057
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC NameN-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide
SMILESCCN(CC#N)C(=O)CS(C)(=O)=O
InChIInChI=1S/C7H12N2O3S/c1-3-9(5-4-8)7(10)6-13(2,11)12/h3,5-6H2,1-2H3
InChIKeyKIHSIVDQHPEBIL-UHFFFAOYSA-N
XLogP-0.60
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide (CID 62046057) is N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide is CCN(CC#N)C(=O)CS(C)(=O)=O.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide?
The InChIKey is KIHSIVDQHPEBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-3-9(5-4-8)7(10)6-13(2,11)12/h3,5-6H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide?
N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide has a molecular weight of 204.25 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-2-methylsulfonylacetamide is sourced from PubChem (CID 62046057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).