3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid

C11H8F2N2O5S — CID 43323721

IUPAC3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H8F2N2O5S/c12-6-1-2-7(10(13)9(6)11(17)18)21(19,20)5-8(16)15-4-3-14/h1-2H,4-5H2,(H,15,16)(H,17,18)
InChIKeyZELJHLQIUWHPHK-UHFFFAOYSA-N
MW318.26 g/mol
LogP0.08
Rot. Bonds5

About 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid

3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid (PubChem CID 43323721) has the molecular formula C11H8F2N2O5S and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
PubChem CID43323721
Molecular FormulaC11H8F2N2O5S
Molecular Weight318.26 g/mol
Exact Mass318.01
IUPAC Name3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid
SMILESN#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F
InChIInChI=1S/C11H8F2N2O5S/c12-6-1-2-7(10(13)9(6)11(17)18)21(19,20)5-8(16)15-4-3-14/h1-2H,4-5H2,(H,15,16)(H,17,18)
InChIKeyZELJHLQIUWHPHK-UHFFFAOYSA-N
XLogP0.08
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.08
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 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid?
The IUPAC name of 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid (CID 43323721) is 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid?
The canonical SMILES for 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid is N#CCNC(=O)CS(=O)(=O)c1ccc(F)c(C(=O)O)c1F.
What is the InChIKey of 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid?
The InChIKey is ZELJHLQIUWHPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O5S/c12-6-1-2-7(10(13)9(6)11(17)18)21(19,20)5-8(16)15-4-3-14/h1-2H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid?
3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid has a molecular weight of 318.26 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethylamino)-2-oxoethyl]sulfonyl-2,6-difluorobenzoic acid is sourced from PubChem (CID 43323721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).