2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid

C12H14FNO6S — CID 102919494

IUPAC2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FNO6S/c1-3-20-11(15)7-14(2)21(18,19)10-6-8(13)4-5-9(10)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyJIDIHZFDSQOWPL-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.71
Rot. Bonds6

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

2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid (PubChem CID 102919494) has the molecular formula C12H14FNO6S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
PubChem CID102919494
Molecular FormulaC12H14FNO6S
Molecular Weight319.31 g/mol
Exact Mass319.05
IUPAC Name2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
SMILESCCOC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H14FNO6S/c1-3-20-11(15)7-14(2)21(18,19)10-6-8(13)4-5-9(10)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyJIDIHZFDSQOWPL-UHFFFAOYSA-N
XLogP0.71
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575
ethyl 2-[(5-amino-2,3-difluorophenyl)sulfonyl-methylamino]acetate
CID 65020877
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
4-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805395
ethyl 2-[(3-fluorophenyl)methylsulfonyl-methylamino]acetate
CID 15118079
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
CID 102919462
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonyl-methylamino]acetate
CID 55007949
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
CID 61456671
2-[cyclopentyl(methyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919407
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid (CID 102919494) is 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid is CCOC(=O)CN(C)S(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid?
The InChIKey is JIDIHZFDSQOWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO6S/c1-3-20-11(15)7-14(2)21(18,19)10-6-8(13)4-5-9(10)12(16)17/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid?
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid has a molecular weight of 319.31 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 102919494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).