2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide

C7H9N3O4S — CID 21161984

IUPAC2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide
SMILESCS(=O)(=O)CC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C7H9N3O4S/c1-15(13,14)4-6(11)9-7(12)10-3-5(10)2-8/h5H,3-4H2,1H3,(H,9,11,12)
InChIKeyNIIBOFZLPYHQNO-UHFFFAOYSA-N
MW231.23 g/mol
LogP-1.53
Rot. Bonds2

About 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide

2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide (PubChem CID 21161984) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide.

Molecular Properties

Compound Name2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide
PubChem CID21161984
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide
SMILESCS(=O)(=O)CC(=O)NC(=O)N1CC1C#N
InChIInChI=1S/C7H9N3O4S/c1-15(13,14)4-6(11)9-7(12)10-3-5(10)2-8/h5H,3-4H2,1H3,(H,9,11,12)
InChIKeyNIIBOFZLPYHQNO-UHFFFAOYSA-N
XLogP-1.53
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide?
The IUPAC name of 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide (CID 21161984) is 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide.
What is the SMILES notation for 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide?
The canonical SMILES for 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide is CS(=O)(=O)CC(=O)NC(=O)N1CC1C#N.
What is the InChIKey of 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide?
The InChIKey is NIIBOFZLPYHQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S/c1-15(13,14)4-6(11)9-7(12)10-3-5(10)2-8/h5H,3-4H2,1H3,(H,9,11,12).
What are the key properties of 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide?
2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide has a molecular weight of 231.23 g/mol, XLogP of -1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide is sourced from PubChem (CID 21161984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).