3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid

C16H17NO4S — CID 94622722

IUPAC3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C16H17NO4S/c1-11-6-4-9-15(12(11)2)17(3)22(20,21)14-8-5-7-13(10-14)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyYAZYMCYJSDCEFZ-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.83
Rot. Bonds4

About 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid

3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid (PubChem CID 94622722) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid
PubChem CID94622722
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid
SMILESCc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1C
InChIInChI=1S/C16H17NO4S/c1-11-6-4-9-15(12(11)2)17(3)22(20,21)14-8-5-7-13(10-14)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyYAZYMCYJSDCEFZ-UHFFFAOYSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid (CID 94622722) is 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid is Cc1cccc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1C.
What is the InChIKey of 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid?
The InChIKey is YAZYMCYJSDCEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-6-4-9-15(12(11)2)17(3)22(20,21)14-8-5-7-13(10-14)16(18)19/h4-10H,1-3H3,(H,18,19).
What are the key properties of 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid?
3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 94622722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).