2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid

C11H10ClN3O4S — CID 107090121

IUPAC2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1Cl
InChIInChI=1S/C11H10ClN3O4S/c12-9-5-7(1-2-8(9)11(16)17)20(18,19)15-6-10-13-3-4-14-10/h1-5,15H,6H2,(H,13,14)(H,16,17)
InChIKeyUPMRKAUYGUIRIM-UHFFFAOYSA-N
MW315.74 g/mol
LogP1.24
Rot. Bonds5

About 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid

2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid (PubChem CID 107090121) has the molecular formula C11H10ClN3O4S and a molecular weight of 315.74 g/mol. Its IUPAC name is 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
PubChem CID107090121
Molecular FormulaC11H10ClN3O4S
Molecular Weight315.74 g/mol
Exact Mass315.01
IUPAC Name2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1Cl
InChIInChI=1S/C11H10ClN3O4S/c12-9-5-7(1-2-8(9)11(16)17)20(18,19)15-6-10-13-3-4-14-10/h1-5,15H,6H2,(H,13,14)(H,16,17)
InChIKeyUPMRKAUYGUIRIM-UHFFFAOYSA-N
XLogP1.24
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(1H-imidazol-2-ylsulfamoyl)benzoic acid
CID 107090081
5,6-dichloro-N-(1H-imidazol-2-ylmethyl)pyridine-3-sulfonamide
CID 64606709
2-chloro-4-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
CID 107089976
4-acetyl-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64529323
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
3-amino-5-chloro-N-(1H-imidazol-2-ylmethyl)-4-methylbenzenesulfonamide
CID 64518020
2-chloro-4-[(5-methyl-1,3-oxazol-2-yl)methylsulfamoyl]benzoic acid
CID 104654766
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
2-chloro-4-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 107089953
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316
3-chloro-N-(1H-imidazol-2-ylmethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 64529928

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid (CID 107090121) is 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NCc2ncc[nH]2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid?
The InChIKey is UPMRKAUYGUIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O4S/c12-9-5-7(1-2-8(9)11(16)17)20(18,19)15-6-10-13-3-4-14-10/h1-5,15H,6H2,(H,13,14)(H,16,17).
What are the key properties of 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid?
2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid has a molecular weight of 315.74 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1H-imidazol-2-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 107090121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).