3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid

C13H19NO6S — CID 62498475

IUPAC3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCOCCO)c1C
InChIInChI=1S/C13H19NO6S/c1-9-7-11(13(16)17)8-12(10(9)2)21(18,19)14-3-5-20-6-4-15/h7-8,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyLLESAUUQXWFNAS-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.29
Rot. Bonds8

About 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid

3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid (PubChem CID 62498475) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
PubChem CID62498475
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NCCOCCO)c1C
InChIInChI=1S/C13H19NO6S/c1-9-7-11(13(16)17)8-12(10(9)2)21(18,19)14-3-5-20-6-4-15/h7-8,14-15H,3-6H2,1-2H3,(H,16,17)
InChIKeyLLESAUUQXWFNAS-UHFFFAOYSA-N
XLogP0.29
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3,4-dimethyl-5-[[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 61067603
4-[2-(2-hydroxyethoxy)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805420
3,4-dimethyl-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744953
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
3-(2,3-dihydroxypropylsulfamoyl)-4,5-dimethylbenzoic acid
CID 66169951
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3-fluoro-5-(4-hydroxybutylsulfamoyl)-4-methylbenzoic acid
CID 106840447

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid (CID 62498475) is 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NCCOCCO)c1C.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid?
The InChIKey is LLESAUUQXWFNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-9-7-11(13(16)17)8-12(10(9)2)21(18,19)14-3-5-20-6-4-15/h7-8,14-15H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid?
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid has a molecular weight of 317.36 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid is sourced from PubChem (CID 62498475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).