3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid

C12H15NO6S — CID 63742310

IUPAC3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
SMILESCOC(=O)CN(C)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H15NO6S/c1-8-9(12(15)16)5-4-6-10(8)20(17,18)13(2)7-11(14)19-3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyWFKLIDCXXARBSW-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.49
Rot. Bonds5

About 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid

3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid (PubChem CID 63742310) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
PubChem CID63742310
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
SMILESCOC(=O)CN(C)S(=O)(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C12H15NO6S/c1-8-9(12(15)16)5-4-6-10(8)20(17,18)13(2)7-11(14)19-3/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyWFKLIDCXXARBSW-UHFFFAOYSA-N
XLogP0.49
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[ethyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]-2-methylbenzoic acid
CID 63742983
2-methyl-3-[methyl(pentan-3-yl)sulfamoyl]benzoic acid
CID 63742981
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
2-[(3-chloro-2-methylphenyl)-(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 18615583
3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 64512018
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
3-[bis(2-hydroxyethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743669
2-[(2-amino-2-oxoethyl)-methylsulfamoyl]benzoic acid
CID 43374078
methyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51169901
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
2-methyl-3-[methyl(1H-1,2,4-triazol-5-ylmethyl)sulfamoyl]benzoic acid
CID 64512210
4-bromo-3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-5-methylbenzoic acid
CID 104654475

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid (CID 63742310) is 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid is COC(=O)CN(C)S(=O)(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is WFKLIDCXXARBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-8-9(12(15)16)5-4-6-10(8)20(17,18)13(2)7-11(14)19-3/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid?
3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 63742310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).