4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid

C12H12BrN3O4S — CID 61463139

IUPAC4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCCn2cccn2)c1
InChIInChI=1S/C12H12BrN3O4S/c13-10-3-2-9(12(17)18)8-11(10)21(19,20)15-5-7-16-6-1-4-14-16/h1-4,6,8,15H,5,7H2,(H,17,18)
InChIKeyIWCMNGPTGYUOJL-UHFFFAOYSA-N
MW374.22 g/mol
LogP1.32
Rot. Bonds6

About 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid

4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid (PubChem CID 61463139) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
PubChem CID61463139
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCCn2cccn2)c1
InChIInChI=1S/C12H12BrN3O4S/c13-10-3-2-9(12(17)18)8-11(10)21(19,20)15-5-7-16-6-1-4-14-16/h1-4,6,8,15H,5,7H2,(H,17,18)
InChIKeyIWCMNGPTGYUOJL-UHFFFAOYSA-N
XLogP1.32
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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5-(aminomethyl)-3-bromo-2-methyl-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054607
3-fluoro-4-(2-pyrrol-1-ylethylsulfamoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid (CID 61463139) is 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NCCn2cccn2)c1.
What is the InChIKey of 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid?
The InChIKey is IWCMNGPTGYUOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c13-10-3-2-9(12(17)18)8-11(10)21(19,20)15-5-7-16-6-1-4-14-16/h1-4,6,8,15H,5,7H2,(H,17,18).
What are the key properties of 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid?
4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid has a molecular weight of 374.22 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid is sourced from PubChem (CID 61463139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).