4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid

C12H14ClNO6S — CID 61498814

IUPAC4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO6S/c1-3-20-12(17)7(2)14-21(18,19)10-6-8(11(15)16)4-5-9(10)13/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyWTGODCYZVRPKDE-UHFFFAOYSA-N
MW335.77 g/mol
LogP1.27
Rot. Bonds6

About 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid

4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid (PubChem CID 61498814) has the molecular formula C12H14ClNO6S and a molecular weight of 335.77 g/mol. Its IUPAC name is 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
PubChem CID61498814
Molecular FormulaC12H14ClNO6S
Molecular Weight335.77 g/mol
Exact Mass335.02
IUPAC Name4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
SMILESCCOC(=O)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H14ClNO6S/c1-3-20-12(17)7(2)14-21(18,19)10-6-8(11(15)16)4-5-9(10)13/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyWTGODCYZVRPKDE-UHFFFAOYSA-N
XLogP1.27
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 60780469
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996
4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69466886
ethyl 2-[(2-amino-4-methylphenyl)sulfonylamino]propanoate
CID 61498584
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
4-chloro-3-[(3-methylcyclopentyl)methylsulfamoyl]benzoic acid
CID 107411393
ethyl 2-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 61499300
3-[[(1R,2R)-1-carboxylato-2-methylbutyl]sulfamoyl]-4-chlorobenzoate
CID 2327733
4-chloro-3-(1-ethoxypropan-2-ylsulfamoyl)benzenecarbothioamide
CID 80704211
ethyl 2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]propanoate
CID 47072937

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid (CID 61498814) is 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid is CCOC(=O)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is WTGODCYZVRPKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO6S/c1-3-20-12(17)7(2)14-21(18,19)10-6-8(11(15)16)4-5-9(10)13/h4-7,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid?
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 335.77 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 61498814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).