3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid

C12H16N2O5S — CID 43214883

IUPAC3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(=O)N(C)C
InChIInChI=1S/C12H16N2O5S/c1-8-4-5-9(12(16)17)6-10(8)20(18,19)13-7-11(15)14(2)3/h4-6,13H,7H2,1-3H3,(H,16,17)
InChIKeyRGQCGLXPSFJBEN-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.06
Rot. Bonds5

About 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid

3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid (PubChem CID 43214883) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
PubChem CID43214883
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NCC(=O)N(C)C
InChIInChI=1S/C12H16N2O5S/c1-8-4-5-9(12(16)17)6-10(8)20(18,19)13-7-11(15)14(2)3/h4-6,13H,7H2,1-3H3,(H,16,17)
InChIKeyRGQCGLXPSFJBEN-UHFFFAOYSA-N
XLogP0.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 106244678
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
4-methyl-3-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642723
5-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]thiophene-3-carboxylic acid
CID 43214885
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid (CID 43214883) is 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NCC(=O)N(C)C.
What is the InChIKey of 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid?
The InChIKey is RGQCGLXPSFJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8-4-5-9(12(16)17)6-10(8)20(18,19)13-7-11(15)14(2)3/h4-6,13H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid?
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 43214883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).