2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide

C8H13N3O4S — CID 87927445

IUPAC2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide
SMILESCC(=O)NC(CS(C)(=O)=O)C(=O)NCC#N
InChIInChI=1S/C8H13N3O4S/c1-6(12)11-7(5-16(2,14)15)8(13)10-4-3-9/h7H,4-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyZQGKPTTZLHPCMA-UHFFFAOYSA-N
MW247.28 g/mol
LogP-1.82
Rot. Bonds5

About 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide

2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide (PubChem CID 87927445) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide
PubChem CID87927445
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide
SMILESCC(=O)NC(CS(C)(=O)=O)C(=O)NCC#N
InChIInChI=1S/C8H13N3O4S/c1-6(12)11-7(5-16(2,14)15)8(13)10-4-3-9/h7H,4-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyZQGKPTTZLHPCMA-UHFFFAOYSA-N
XLogP-1.82
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide?
The IUPAC name of 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide (CID 87927445) is 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide.
What is the SMILES notation for 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide?
The canonical SMILES for 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide is CC(=O)NC(CS(C)(=O)=O)C(=O)NCC#N.
What is the InChIKey of 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide?
The InChIKey is ZQGKPTTZLHPCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-6(12)11-7(5-16(2,14)15)8(13)10-4-3-9/h7H,4-5H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide?
2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide has a molecular weight of 247.28 g/mol, XLogP of -1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(cyanomethyl)-3-methylsulfonylpropanamide is sourced from PubChem (CID 87927445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).