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

C9H8ClFN2O6S — CID 115992021

IUPAC5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
SMILESNC(=O)CONS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H8ClFN2O6S/c10-8-5(9(15)16)1-4(2-6(8)11)20(17,18)13-19-3-7(12)14/h1-2,13H,3H2,(H2,12,14)(H,15,16)
InChIKeyKWKVIAOPXMIWKN-UHFFFAOYSA-N
MW326.69 g/mol
LogP-0.13
Rot. Bonds6

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

5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid (PubChem CID 115992021) has the molecular formula C9H8ClFN2O6S and a molecular weight of 326.69 g/mol. Its IUPAC name is 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
PubChem CID115992021
Molecular FormulaC9H8ClFN2O6S
Molecular Weight326.69 g/mol
Exact Mass325.98
IUPAC Name5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
SMILESNC(=O)CONS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C9H8ClFN2O6S/c10-8-5(9(15)16)1-4(2-6(8)11)20(17,18)13-19-3-7(12)14/h1-2,13H,3H2,(H2,12,14)(H,15,16)
InChIKeyKWKVIAOPXMIWKN-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-oxoethoxy)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 115992025
5-(3-amino-3-oxopropyl)sulfonyl-2-chloro-3-fluorobenzoic acid
CID 81461333
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
CID 81452105
2-[(3-fluoro-4-methylphenyl)sulfonylamino]oxyacetamide
CID 112673521
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 81450456
2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120518
2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642752
2-chloro-3-fluoro-5-prop-2-ynylsulfonylbenzoic acid
CID 81461418
2-[(2-chloro-5-fluorophenyl)sulfonylamino]oxyacetamide
CID 105400000

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid?
The IUPAC name of 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid (CID 115992021) is 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid?
The canonical SMILES for 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid is NC(=O)CONS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid?
The InChIKey is KWKVIAOPXMIWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2O6S/c10-8-5(9(15)16)1-4(2-6(8)11)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 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid?
5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-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 5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 115992021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).