2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid

C11H12ClNO4S — CID 2095452

IUPAC2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h2-6H,1,7-8H2,(H,14,15)
InChIKeyAZGQALIAMDAIST-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.60
Rot. Bonds6

About 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid

2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid (PubChem CID 2095452) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid
PubChem CID2095452
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h2-6H,1,7-8H2,(H,14,15)
InChIKeyAZGQALIAMDAIST-UHFFFAOYSA-N
XLogP1.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid (CID 2095452) is 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
The InChIKey is AZGQALIAMDAIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-2-7-13(8-11(14)15)18(16,17)10-5-3-9(12)4-6-10/h2-6H,1,7-8H2,(H,14,15).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid?
2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid has a molecular weight of 289.74 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 2095452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).