2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid

C12H13N3O5S — CID 107435746

IUPAC2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid
SMILESN#CCc1ccc(S(=O)(=O)N(CC(N)=O)CC(=O)O)cc1
InChIInChI=1S/C12H13N3O5S/c13-6-5-9-1-3-10(4-2-9)21(19,20)15(7-11(14)16)8-12(17)18/h1-4H,5,7-8H2,(H2,14,16)(H,17,18)
InChIKeyRYYVAXJDQQCQHE-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.69
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid

2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid (PubChem CID 107435746) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid
PubChem CID107435746
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid
SMILESN#CCc1ccc(S(=O)(=O)N(CC(N)=O)CC(=O)O)cc1
InChIInChI=1S/C12H13N3O5S/c13-6-5-9-1-3-10(4-2-9)21(19,20)15(7-11(14)16)8-12(17)18/h1-4H,5,7-8H2,(H2,14,16)(H,17,18)
InChIKeyRYYVAXJDQQCQHE-UHFFFAOYSA-N
XLogP-0.69
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[4-(cyanomethyl)phenyl]sulfonyl-ethylamino]acetate
CID 79186503
2-[(2-amino-2-oxoethyl)-(1H-pyrrol-3-ylsulfonyl)amino]acetic acid
CID 107435842
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
2-[benzenesulfonyl(ethyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100798933
2-[[4-(aminomethyl)phenyl]sulfonyl-ethylamino]acetamide
CID 103101685
2-[(4-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797716
N-[4-(cyanomethyl)phenyl]-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100798669
4-(cyanomethyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79387338
2-[[4-(1-aminoethyl)phenyl]sulfonyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923333
2-[(2-amino-2-oxoethyl)-[4-(1-hydroxyethyl)phenyl]sulfonylamino]acetamide
CID 62923168
2-[4-[(2-amino-2-oxoethyl)-methylsulfamoyl]phenyl]acetic acid
CID 43440524

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid (CID 107435746) is 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid is N#CCc1ccc(S(=O)(=O)N(CC(N)=O)CC(=O)O)cc1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is RYYVAXJDQQCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c13-6-5-9-1-3-10(4-2-9)21(19,20)15(7-11(14)16)8-12(17)18/h1-4H,5,7-8H2,(H2,14,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid?
2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 311.32 g/mol, XLogP of -0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[4-(cyanomethyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 107435746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).