N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide

C6H9N3O3S — CID 23461544

IUPACN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C6H9N3O3S/c1-13(11,12)8-3-6(10)9-4-5(9)2-7/h5,8H,3-4H2,1H3
InChIKeyDZYSPDUKZNYBMG-UHFFFAOYSA-N
MW203.22 g/mol
LogP-1.73
Rot. Bonds3

About N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide

N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 23461544) has the molecular formula C6H9N3O3S and a molecular weight of 203.22 g/mol. Its IUPAC name is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID23461544
Molecular FormulaC6H9N3O3S
Molecular Weight203.22 g/mol
Exact Mass203.04
IUPAC NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(=O)N1CC1C#N
InChIInChI=1S/C6H9N3O3S/c1-13(11,12)8-3-6(10)9-4-5(9)2-7/h5,8H,3-4H2,1H3
InChIKeyDZYSPDUKZNYBMG-UHFFFAOYSA-N
XLogP-1.73
TPSA90.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2-methylsulfonylacetyl)aziridine-1-carboxamide
CID 21161984
4-(2-cyanoaziridin-1-yl)-4-oxobutanamide
CID 23461500
1-(3-ethoxypropanoyl)aziridine-2-carbonitrile
CID 23461534
N-[3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]methanesulfonamide
CID 11952719
4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
CID 167446415
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]thiophene-2-carboxamide
CID 23461482
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 23461605
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylethanethioamide
CID 57289842
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-phenylsulfanylacetamide
CID 54361000
(2S,4S)-4-fluoro-1-[2-[[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 10177981
N-[[(1S,3R)-3-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]cyclopentyl]methyl]butane-1-sulfonamide
CID 11570569

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide (CID 23461544) is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide is CS(=O)(=O)NCC(=O)N1CC1C#N.
What is the InChIKey of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is DZYSPDUKZNYBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3S/c1-13(11,12)8-3-6(10)9-4-5(9)2-7/h5,8H,3-4H2,1H3.
What are the key properties of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide?
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 203.22 g/mol, XLogP of -1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 23461544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).