3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid

C13H15N3O4S — CID 63000406

IUPAC3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2cnc(C)[nH]2)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-7-4-8(2)12(10(5-7)13(17)18)16-21(19,20)11-6-14-9(3)15-11/h4-6,16H,1-3H3,(H,14,15)(H,17,18)
InChIKeyLPBYHFUZIUMYCY-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.83
Rot. Bonds4

About 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid

3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid (PubChem CID 63000406) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
PubChem CID63000406
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2cnc(C)[nH]2)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-7-4-8(2)12(10(5-7)13(17)18)16-21(19,20)11-6-14-9(3)15-11/h4-6,16H,1-3H3,(H,14,15)(H,17,18)
InChIKeyLPBYHFUZIUMYCY-UHFFFAOYSA-N
XLogP1.83
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(2,4,6-trimethylphenyl)-1H-imidazole-5-sulfonamide
CID 62999451
N-(3,5-dimethylphenyl)-2-methyl-1H-imidazole-5-sulfonamide
CID 62997984
3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 62780873
3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
CID 62999270
N-(3-hydroxy-4-methylphenyl)-2-methyl-1H-imidazole-5-sulfonamide
CID 64794398
2-methyl-N-(3-methylphenyl)-1H-imidazole-5-sulfonamide
CID 63000163
methyl 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]thiophene-2-carboxylate
CID 114916099
N-(2,6-dibromophenyl)-2-methyl-1H-imidazole-5-sulfonamide
CID 104922595
2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63927922
N-(5-bromo-3-methyl-2-pyridinyl)-2-methyl-1H-imidazole-5-sulfonamide
CID 81422363
2-chloro-5-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzamide
CID 63000377
2-[(5-chlorothiophen-2-yl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 62778512

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid (CID 63000406) is 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid is Cc1cc(C)c(NS(=O)(=O)c2cnc(C)[nH]2)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
The InChIKey is LPBYHFUZIUMYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-7-4-8(2)12(10(5-7)13(17)18)16-21(19,20)11-6-14-9(3)15-11/h4-6,16H,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid?
3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 63000406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).