3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid

C18H21NO5S — CID 56861245

IUPAC3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2c(C)cccc2C)c1
InChIInChI=1S/C18H21NO5S/c1-12-5-4-6-13(2)17(12)14-9-15(18(20)21)11-16(10-14)25(22,23)19-7-8-24-3/h4-6,9-11,19H,7-8H2,1-3H3,(H,20,21)
InChIKeyHKWDNEZOCSYNFE-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.59
Rot. Bonds7

About 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid

3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid (PubChem CID 56861245) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid
PubChem CID56861245
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid
SMILESCOCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2c(C)cccc2C)c1
InChIInChI=1S/C18H21NO5S/c1-12-5-4-6-13(2)17(12)14-9-15(18(20)21)11-16(10-14)25(22,23)19-7-8-24-3/h4-6,9-11,19H,7-8H2,1-3H3,(H,20,21)
InChIKeyHKWDNEZOCSYNFE-UHFFFAOYSA-N
XLogP2.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid?
The IUPAC name of 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid (CID 56861245) is 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid is COCCNS(=O)(=O)c1cc(C(=O)O)cc(-c2c(C)cccc2C)c1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid?
The InChIKey is HKWDNEZOCSYNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-5-4-6-13(2)17(12)14-9-15(18(20)21)11-16(10-14)25(22,23)19-7-8-24-3/h4-6,9-11,19H,7-8H2,1-3H3,(H,20,21).
What are the key properties of 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid?
3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-5-(2-methoxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 56861245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).