2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide

C9H15N3O4S — CID 87927330

IUPAC2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide
SMILESCCN(C#N)C(=O)C(CS(C)(=O)=O)NC(C)=O
InChIInChI=1S/C9H15N3O4S/c1-4-12(6-10)9(14)8(11-7(2)13)5-17(3,15)16/h8H,4-5H2,1-3H3,(H,11,13)
InChIKeyHQFUUKGCAXZKIV-UHFFFAOYSA-N
MW261.30 g/mol
LogP-1.13
Rot. Bonds5

About 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide

2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide (PubChem CID 87927330) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide
PubChem CID87927330
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide
SMILESCCN(C#N)C(=O)C(CS(C)(=O)=O)NC(C)=O
InChIInChI=1S/C9H15N3O4S/c1-4-12(6-10)9(14)8(11-7(2)13)5-17(3,15)16/h8H,4-5H2,1-3H3,(H,11,13)
InChIKeyHQFUUKGCAXZKIV-UHFFFAOYSA-N
XLogP-1.13
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide?
The IUPAC name of 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide (CID 87927330) is 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide.
What is the SMILES notation for 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide?
The canonical SMILES for 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide is CCN(C#N)C(=O)C(CS(C)(=O)=O)NC(C)=O.
What is the InChIKey of 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide?
The InChIKey is HQFUUKGCAXZKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-4-12(6-10)9(14)8(11-7(2)13)5-17(3,15)16/h8H,4-5H2,1-3H3,(H,11,13).
What are the key properties of 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide?
2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide has a molecular weight of 261.30 g/mol, XLogP of -1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-cyano-N-ethyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 87927330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).