2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid

C11H12N2O4S — CID 555114

IUPAC2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid
SMILESN#CCCN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4S/c12-7-4-8-13(9-11(14)15)18(16,17)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2,(H,14,15)
InChIKeyISOKEIMQUCSFSW-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.68
Rot. Bonds6

About 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid

2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid (PubChem CID 555114) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid
PubChem CID555114
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid
SMILESN#CCCN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4S/c12-7-4-8-13(9-11(14)15)18(16,17)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2,(H,14,15)
InChIKeyISOKEIMQUCSFSW-UHFFFAOYSA-N
XLogP0.68
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid (CID 555114) is 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid is N#CCCN(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid?
The InChIKey is ISOKEIMQUCSFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c12-7-4-8-13(9-11(14)15)18(16,17)10-5-2-1-3-6-10/h1-3,5-6H,4,8-9H2,(H,14,15).
What are the key properties of 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid?
2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid has a molecular weight of 268.29 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(2-cyanoethyl)amino]acetic acid is sourced from PubChem (CID 555114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).