4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid

C10H11FN2O5S — CID 79186996

IUPAC4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid
SMILESCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H11FN2O5S/c1-13(5-9(12)14)19(17,18)8-3-2-6(10(15)16)4-7(8)11/h2-4H,5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyGRRGTXQJHISLSO-UHFFFAOYSA-N
MW290.27 g/mol
LogP-0.37
Rot. Bonds5

About 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid

4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid (PubChem CID 79186996) has the molecular formula C10H11FN2O5S and a molecular weight of 290.27 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid
PubChem CID79186996
Molecular FormulaC10H11FN2O5S
Molecular Weight290.27 g/mol
Exact Mass290.04
IUPAC Name4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid
SMILESCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C10H11FN2O5S/c1-13(5-9(12)14)19(17,18)8-3-2-6(10(15)16)4-7(8)11/h2-4H,5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyGRRGTXQJHISLSO-UHFFFAOYSA-N
XLogP-0.37
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid (CID 79186996) is 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid is CN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid?
The InChIKey is GRRGTXQJHISLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O5S/c1-13(5-9(12)14)19(17,18)8-3-2-6(10(15)16)4-7(8)11/h2-4H,5H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid?
4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid has a molecular weight of 290.27 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-methylsulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 79186996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).