3-(cyanomethylsulfonylamino)-3-methylbutanamide

C7H13N3O3S — CID 104600870

IUPAC3-(cyanomethylsulfonylamino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)CC#N
InChIInChI=1S/C7H13N3O3S/c1-7(2,5-6(9)11)10-14(12,13)4-3-8/h10H,4-5H2,1-2H3,(H2,9,11)
InChIKeyWBSLMPGUVNSTGG-UHFFFAOYSA-N
MW219.27 g/mol
LogP-0.92
Rot. Bonds5

About 3-(cyanomethylsulfonylamino)-3-methylbutanamide

3-(cyanomethylsulfonylamino)-3-methylbutanamide (PubChem CID 104600870) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is 3-(cyanomethylsulfonylamino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(cyanomethylsulfonylamino)-3-methylbutanamide
PubChem CID104600870
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Name3-(cyanomethylsulfonylamino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)CC#N
InChIInChI=1S/C7H13N3O3S/c1-7(2,5-6(9)11)10-14(12,13)4-3-8/h10H,4-5H2,1-2H3,(H2,9,11)
InChIKeyWBSLMPGUVNSTGG-UHFFFAOYSA-N
XLogP-0.92
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(cyanomethylsulfonylamino)-3-methylbutanamide 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 3-(cyanomethylsulfonylamino)-3-methylbutanamide?
The IUPAC name of 3-(cyanomethylsulfonylamino)-3-methylbutanamide (CID 104600870) is 3-(cyanomethylsulfonylamino)-3-methylbutanamide.
What is the SMILES notation for 3-(cyanomethylsulfonylamino)-3-methylbutanamide?
The canonical SMILES for 3-(cyanomethylsulfonylamino)-3-methylbutanamide is CC(C)(CC(N)=O)NS(=O)(=O)CC#N.
What is the InChIKey of 3-(cyanomethylsulfonylamino)-3-methylbutanamide?
The InChIKey is WBSLMPGUVNSTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3S/c1-7(2,5-6(9)11)10-14(12,13)4-3-8/h10H,4-5H2,1-2H3,(H2,9,11).
What are the key properties of 3-(cyanomethylsulfonylamino)-3-methylbutanamide?
3-(cyanomethylsulfonylamino)-3-methylbutanamide has a molecular weight of 219.27 g/mol, XLogP of -0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethylsulfonylamino)-3-methylbutanamide is sourced from PubChem (CID 104600870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).