3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid

C11H14N2O6S — CID 84760738

IUPAC3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14N2O6S/c1-13(6-5-10(14)15)20(18,19)12-9-4-2-3-8(7-9)11(16)17/h2-4,7,12H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMZIIKNAKNNGAQK-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.45
Rot. Bonds7

About 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid

3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid (PubChem CID 84760738) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid
PubChem CID84760738
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C11H14N2O6S/c1-13(6-5-10(14)15)20(18,19)12-9-4-2-3-8(7-9)11(16)17/h2-4,7,12H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyMZIIKNAKNNGAQK-UHFFFAOYSA-N
XLogP0.45
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(dimethylamino)-4-methylphenyl]sulfamoyl-methylamino]propanoic acid
CID 115376567
3-[(methylsulfonimidoyl)amino]benzoic acid
CID 164648451
3-[(4-chloro-3-methoxyphenyl)sulfamoyl-methylamino]propanoic acid
CID 107620926
1-(2-bromoacetyl)-3-(dimethylsulfamoylamino)benzene
CID 18615270
2-[3-[[butyl(methyl)sulfamoyl]amino]phenoxy]acetic acid
CID 61058722
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-[[3-(benzenesulfonamido)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206826
3-(octylsulfonylamino)benzoic acid
CID 152726076
4-[(3-acetylphenyl)sulfamoyl]butanoic acid
CID 28513930
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
1-[[butyl(methyl)sulfamoyl]amino]-3-(hydroxymethyl)benzene
CID 54898316

Frequently Asked Questions

What is the IUPAC name of 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid?
The IUPAC name of 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid (CID 84760738) is 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid is CN(CCC(=O)O)S(=O)(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid?
The InChIKey is MZIIKNAKNNGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-13(6-5-10(14)15)20(18,19)12-9-4-2-3-8(7-9)11(16)17/h2-4,7,12H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid?
3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid has a molecular weight of 302.31 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-carboxyethyl(methyl)sulfamoyl]amino]benzoic acid is sourced from PubChem (CID 84760738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).