2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid

C11H9ClN2O5S — CID 107090386

IUPAC2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H9ClN2O5S/c12-9-5-7(1-2-8(9)11(16)17)20(18,19)6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyCAKLJFYWKVFHIS-UHFFFAOYSA-N
MW316.72 g/mol
LogP0.45
Rot. Bonds5

About 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid

2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 107090386) has the molecular formula C11H9ClN2O5S and a molecular weight of 316.72 g/mol. Its IUPAC name is 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
PubChem CID107090386
Molecular FormulaC11H9ClN2O5S
Molecular Weight316.72 g/mol
Exact Mass315.99
IUPAC Name2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H9ClN2O5S/c12-9-5-7(1-2-8(9)11(16)17)20(18,19)6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17)
InChIKeyCAKLJFYWKVFHIS-UHFFFAOYSA-N
XLogP0.45
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid (CID 107090386) is 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid is N#CCNC(=O)CS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is CAKLJFYWKVFHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O5S/c12-9-5-7(1-2-8(9)11(16)17)20(18,19)6-10(15)14-4-3-13/h1-2,5H,4,6H2,(H,14,15)(H,16,17).
What are the key properties of 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid?
2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 316.72 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 107090386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).