3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid

C9H8ClFN2O6S — CID 115992025

IUPAC3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid
SMILESNC(=O)CONS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C9H8ClFN2O6S/c10-4-1-5(9(15)16)8(11)6(2-4)20(17,18)13-19-3-7(12)14/h1-2,13H,3H2,(H2,12,14)(H,15,16)
InChIKeyXNBUDKFFRLIPIJ-UHFFFAOYSA-N
MW326.69 g/mol
LogP-0.13
Rot. Bonds6

About 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid

3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid (PubChem CID 115992025) has the molecular formula C9H8ClFN2O6S and a molecular weight of 326.69 g/mol. Its IUPAC name is 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid
PubChem CID115992025
Molecular FormulaC9H8ClFN2O6S
Molecular Weight326.69 g/mol
Exact Mass325.98
IUPAC Name3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid
SMILESNC(=O)CONS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F
InChIInChI=1S/C9H8ClFN2O6S/c10-4-1-5(9(15)16)8(11)6(2-4)20(17,18)13-19-3-7(12)14/h1-2,13H,3H2,(H2,12,14)(H,15,16)
InChIKeyXNBUDKFFRLIPIJ-UHFFFAOYSA-N
XLogP-0.13
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.69
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
CID 115992021
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
2-[(2,5-dichlorophenyl)sulfonylamino]oxyacetamide
CID 112673471
5-chloro-3-(2,2-dimethoxyethylsulfamoyl)-2-fluorobenzoic acid
CID 79538524
2-[(2-chloro-5-fluorophenyl)sulfonylamino]oxyacetamide
CID 105400000
2,5-dichloro-3-(ethoxysulfamoyl)benzoic acid
CID 64973993
5-chloro-3-ethylsulfonyl-2-fluorobenzoic acid
CID 43140650
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
5-chloro-3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-2-fluorobenzoic acid
CID 43310943
5-chloro-2-fluoro-3-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120582
5-chloro-2-fluoro-3-(2-fluoroethylsulfonyl)benzoic acid
CID 80694120

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid?
The IUPAC name of 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid (CID 115992025) is 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid?
The canonical SMILES for 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid is NC(=O)CONS(=O)(=O)c1cc(Cl)cc(C(=O)O)c1F.
What is the InChIKey of 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid?
The InChIKey is XNBUDKFFRLIPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O6S/c10-4-1-5(9(15)16)8(11)6(2-4)20(17,18)13-19-3-7(12)14/h1-2,13H,3H2,(H2,12,14)(H,15,16).
What are the key properties of 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid?
3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid has a molecular weight of 326.69 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid is sourced from PubChem (CID 115992025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).