3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid

C13H15N3O4S — CID 64512018

IUPAC3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H15N3O4S/c1-9-10(13(17)18)4-3-5-11(9)21(19,20)16(2)8-12-14-6-7-15-12/h3-7H,8H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyYMKLUYBOMPUNAD-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.24
Rot. Bonds5

About 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid

3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 64512018) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID64512018
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H15N3O4S/c1-9-10(13(17)18)4-3-5-11(9)21(19,20)16(2)8-12-14-6-7-15-12/h3-7H,8H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyYMKLUYBOMPUNAD-UHFFFAOYSA-N
XLogP1.24
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid (CID 64512018) is 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is YMKLUYBOMPUNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9-10(13(17)18)4-3-5-11(9)21(19,20)16(2)8-12-14-6-7-15-12/h3-7H,8H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid?
3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 64512018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).