3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

C13H15N3O4S — CID 62780873

IUPAC3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2cn(C)cn2)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-8-4-9(2)12(10(5-8)13(17)18)15-21(19,20)11-6-16(3)7-14-11/h4-7,15H,1-3H3,(H,17,18)
InChIKeySYRSBZDAUQZYLS-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.54
Rot. Bonds4

About 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid

3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (PubChem CID 62780873) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
PubChem CID62780873
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
SMILESCc1cc(C)c(NS(=O)(=O)c2cn(C)cn2)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-8-4-9(2)12(10(5-8)13(17)18)15-21(19,20)11-6-16(3)7-14-11/h4-7,15H,1-3H3,(H,17,18)
InChIKeySYRSBZDAUQZYLS-UHFFFAOYSA-N
XLogP1.54
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-4-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid
CID 62375790
2-[(1-methylimidazol-4-yl)sulfonylamino]pyridine-3-carboxylic acid
CID 63654101
3,5-dimethyl-2-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]benzoic acid
CID 63000406
N-(4-hydroxy-2,5-dimethylphenyl)-1-methylimidazole-4-sulfonamide
CID 106831921
N-(4-bromo-3,5-dimethylphenyl)-1-methylimidazole-4-sulfonamide
CID 103580445
N-(3-hydroxy-4-methylphenyl)-1-methylimidazole-4-sulfonamide
CID 64794060
6-[(1-methylimidazol-4-yl)sulfonylamino]pyridine-2-carboxylic acid
CID 55249907
2,4-dimethyl-6-[(1-propan-2-ylimidazol-4-yl)sulfonylamino]benzoic acid
CID 91646205
(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 78989396
N-[1-(3,5-dimethylphenyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 138041253
2-(cyanomethylsulfonylamino)-3,5-dimethylbenzoic acid
CID 63927922
N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)-1-methylimidazole-4-sulfonamide
CID 122302877

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid (CID 62780873) is 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is Cc1cc(C)c(NS(=O)(=O)c2cn(C)cn2)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
The InChIKey is SYRSBZDAUQZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-8-4-9(2)12(10(5-8)13(17)18)15-21(19,20)11-6-16(3)7-14-11/h4-7,15H,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid?
3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[(1-methylimidazol-4-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 62780873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).