5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid

C13H18N2O5S — CID 43215455

IUPAC5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-10(7-11(9)13(17)18)21(19,20)15(4)8-12(16)14(2)3/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyVCNKECIMGKGAQV-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.40
Rot. Bonds5

About 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid

5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid (PubChem CID 43215455) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
PubChem CID43215455
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-9-5-6-10(7-11(9)13(17)18)21(19,20)15(4)8-12(16)14(2)3/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyVCNKECIMGKGAQV-UHFFFAOYSA-N
XLogP0.40
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312
5-[[2-(ethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid
CID 60952208
4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 43215458
2-[(4-carbamothioyl-3-methylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 106920031
5-[[2-(diethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzamide
CID 34040667
2-methyl-5-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238133
N,N-dimethyl-2-[methyl-(3-methyl-4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 39622713
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43374844
5-[2-hydroxypropyl(methyl)sulfamoyl]-2-methylbenzamide
CID 62333140
5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 60951704
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
5-[(2-amino-2-oxoethyl)-methylsulfamoyl]-2-ethoxybenzoic acid
CID 43374050

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid (CID 43215455) is 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
The InChIKey is VCNKECIMGKGAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9-5-6-10(7-11(9)13(17)18)21(19,20)15(4)8-12(16)14(2)3/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid?
5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 43215455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).