2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid

C11H11ClFNO6S — CID 81452105

IUPAC2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCCOC(=O)CNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H11ClFNO6S/c1-2-20-9(15)5-14-21(18,19)6-3-7(11(16)17)10(12)8(13)4-6/h3-4,14H,2,5H2,1H3,(H,16,17)
InChIKeyGEPWMZIQGJKERK-UHFFFAOYSA-N
MW339.73 g/mol
LogP1.02
Rot. Bonds6

About 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid

2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid (PubChem CID 81452105) has the molecular formula C11H11ClFNO6S and a molecular weight of 339.73 g/mol. Its IUPAC name is 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
PubChem CID81452105
Molecular FormulaC11H11ClFNO6S
Molecular Weight339.73 g/mol
Exact Mass339.00
IUPAC Name2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
SMILESCCOC(=O)CNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H11ClFNO6S/c1-2-20-9(15)5-14-21(18,19)6-3-7(11(16)17)10(12)8(13)4-6/h3-4,14H,2,5H2,1H3,(H,16,17)
InChIKeyGEPWMZIQGJKERK-UHFFFAOYSA-N
XLogP1.02
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(3-amino-5-fluorophenyl)sulfonylamino]acetate
CID 63321745
2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 81450456
2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642752
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
ethyl 2-[(4-bromo-3-fluorophenyl)sulfonylamino]acetate
CID 113242602
5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
CID 115992021
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
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-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
2-chloro-3-fluoro-5-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 81461959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid?
The IUPAC name of 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid (CID 81452105) is 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid is CCOC(=O)CNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid?
The InChIKey is GEPWMZIQGJKERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO6S/c1-2-20-9(15)5-14-21(18,19)6-3-7(11(16)17)10(12)8(13)4-6/h3-4,14H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid?
2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid has a molecular weight of 339.73 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 81452105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).