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

C13H15N3O4S — CID 64511823

IUPAC3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-16(8-12-14-5-6-15-12)21(19,20)9-10-3-2-4-11(7-10)13(17)18/h2-7H,8-9H2,1H3,(H,14,15)(H,17,18)
InChIKeyYGTPAERLLKNSKO-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.07
Rot. Bonds6

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

3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid (PubChem CID 64511823) 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]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
PubChem CID64511823
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid
SMILESCN(Cc1ncc[nH]1)S(=O)(=O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C13H15N3O4S/c1-16(8-12-14-5-6-15-12)21(19,20)9-10-3-2-4-11(7-10)13(17)18/h2-7H,8-9H2,1H3,(H,14,15)(H,17,18)
InChIKeyYGTPAERLLKNSKO-UHFFFAOYSA-N
XLogP1.07
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64516965
3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 64512018
5-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]thiophene-3-carboxylic acid
CID 64510074
N-benzyl-3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]benzamide
CID 72875865
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669
2-[(3-methoxycarbonylphenyl)methylsulfonyl-methylamino]acetic acid
CID 43362298
3-(chloromethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 114279758
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylethanesulfonamide
CID 64511725
3-(dimethylamino)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 63928901
3-(ethylsulfonylmethyl)benzoic acid
CID 43386055
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 72851775
4-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64519588

Frequently Asked Questions

What is the IUPAC name of 3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
The IUPAC name of 3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid (CID 64511823) is 3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
The canonical SMILES for 3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid is CN(Cc1ncc[nH]1)S(=O)(=O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
The InChIKey is YGTPAERLLKNSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-16(8-12-14-5-6-15-12)21(19,20)9-10-3-2-4-11(7-10)13(17)18/h2-7H,8-9H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid?
3-[[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]methyl]benzoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.07, 6 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]methyl]benzoic acid is sourced from PubChem (CID 64511823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).