3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid

C12H17NO6S — CID 79548241

IUPAC3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
SMILESCOC(CNS(=O)(=O)c1cccc(C(=O)O)c1C)OC
InChIInChI=1S/C12H17NO6S/c1-8-9(12(14)15)5-4-6-10(8)20(16,17)13-7-11(18-2)19-3/h4-6,11,13H,7H2,1-3H3,(H,14,15)
InChIKeyGBEOPYXSAJJKLD-UHFFFAOYSA-N
MW303.34 g/mol
LogP0.59
Rot. Bonds7

About 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid

3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid (PubChem CID 79548241) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
PubChem CID79548241
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
SMILESCOC(CNS(=O)(=O)c1cccc(C(=O)O)c1C)OC
InChIInChI=1S/C12H17NO6S/c1-8-9(12(14)15)5-4-6-10(8)20(16,17)13-7-11(18-2)19-3/h4-6,11,13H,7H2,1-3H3,(H,14,15)
InChIKeyGBEOPYXSAJJKLD-UHFFFAOYSA-N
XLogP0.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
CID 66186486
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
3-[[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]sulfamoyl]-2-methylbenzoic acid
CID 136531082
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid (CID 79548241) is 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid is COC(CNS(=O)(=O)c1cccc(C(=O)O)c1C)OC.
What is the InChIKey of 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is GBEOPYXSAJJKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-8-9(12(14)15)5-4-6-10(8)20(16,17)13-7-11(18-2)19-3/h4-6,11,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid?
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 79548241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).