3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid

C11H13NO6S — CID 61454859

IUPAC3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
SMILESCc1c(NS(=O)(=O)C(C)C(=O)O)cccc1C(=O)O
InChIInChI=1S/C11H13NO6S/c1-6-8(11(15)16)4-3-5-9(6)12-19(17,18)7(2)10(13)14/h3-5,7,12H,1-2H3,(H,13,14)(H,15,16)
InChIKeyBFLRKTVWIBDJMT-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.91
Rot. Bonds5

About 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid

3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid (PubChem CID 61454859) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
PubChem CID61454859
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid
SMILESCc1c(NS(=O)(=O)C(C)C(=O)O)cccc1C(=O)O
InChIInChI=1S/C11H13NO6S/c1-6-8(11(15)16)4-3-5-9(6)12-19(17,18)7(2)10(13)14/h3-5,7,12H,1-2H3,(H,13,14)(H,15,16)
InChIKeyBFLRKTVWIBDJMT-UHFFFAOYSA-N
XLogP0.91
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-methyl-3-(propanoylamino)phenyl]sulfamoyl]propanoic acid
CID 61455045
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
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2-[(2-aminophenyl)sulfamoyl]propanoic acid
CID 61457996
3-(butylsulfonylamino)-2-methylbenzoic acid
CID 62033878
3-(3-chloropropylsulfonylamino)-2-methylbenzoic acid
CID 54877288
3-[(3,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 60603862
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]sulfamoyl]propanoic acid
CID 61455232
2-[(2-methyl-5-methylsulfonylphenyl)sulfamoyl]propanoic acid
CID 61454449
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 166178665
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
2-(butan-2-ylsulfonylamino)benzoic acid
CID 70482313
2-[[2-(difluoromethoxy)phenyl]sulfamoyl]propanoic acid
CID 61454482

Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid (CID 61454859) is 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid is Cc1c(NS(=O)(=O)C(C)C(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid?
The InChIKey is BFLRKTVWIBDJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-6-8(11(15)16)4-3-5-9(6)12-19(17,18)7(2)10(13)14/h3-5,7,12H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid?
3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethylsulfonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 61454859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).