2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid

C7H10N2O5S — CID 24707186

IUPAC2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
SMILESN#CCCNC(=O)CS(=O)(=O)CC(=O)O
InChIInChI=1S/C7H10N2O5S/c8-2-1-3-9-6(10)4-15(13,14)5-7(11)12/h1,3-5H2,(H,9,10)(H,11,12)
InChIKeyZGSDEIUKCWTHTK-UHFFFAOYSA-N
MW234.23 g/mol
LogP-1.48
Rot. Bonds6

About 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid

2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid (PubChem CID 24707186) has the molecular formula C7H10N2O5S and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
PubChem CID24707186
Molecular FormulaC7H10N2O5S
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Name2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
SMILESN#CCCNC(=O)CS(=O)(=O)CC(=O)O
InChIInChI=1S/C7H10N2O5S/c8-2-1-3-9-6(10)4-15(13,14)5-7(11)12/h1,3-5H2,(H,9,10)(H,11,12)
InChIKeyZGSDEIUKCWTHTK-UHFFFAOYSA-N
XLogP-1.48
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-aminopropylsulfonyl)-N-(2-cyanoethyl)acetamide
CID 81190030
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetic acid
CID 82182739
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylbutanoate
CID 66113979
N-(2-cyanoethyl)butanamide
CID 14899794
2-(cyanomethylsulfonyl)-N-(2-methoxyethyl)acetamide
CID 82180952
N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
N-benzyl-2-(2-cyanoethylsulfonyl)acetamide
CID 82181512
2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 107440643
2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 79269459

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid?
The IUPAC name of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid (CID 24707186) is 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid?
The canonical SMILES for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid is N#CCCNC(=O)CS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid?
The InChIKey is ZGSDEIUKCWTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O5S/c8-2-1-3-9-6(10)4-15(13,14)5-7(11)12/h1,3-5H2,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid?
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid has a molecular weight of 234.23 g/mol, XLogP of -1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid is sourced from PubChem (CID 24707186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).