2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid

C12H12BrN3O4S — CID 106208908

IUPAC2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cn[nH]c1
InChIInChI=1S/C12H12BrN3O4S/c1-7(8-5-14-15-6-8)16-21(19,20)9-2-3-11(13)10(4-9)12(17)18/h2-7,16H,1H3,(H,14,15)(H,17,18)
InChIKeyGAPOUNYTGRHUIL-UHFFFAOYSA-N
MW374.22 g/mol
LogP1.91
Rot. Bonds5

About 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid

2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid (PubChem CID 106208908) has the molecular formula C12H12BrN3O4S and a molecular weight of 374.22 g/mol. Its IUPAC name is 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
PubChem CID106208908
Molecular FormulaC12H12BrN3O4S
Molecular Weight374.22 g/mol
Exact Mass372.97
IUPAC Name2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
SMILESCC(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cn[nH]c1
InChIInChI=1S/C12H12BrN3O4S/c1-7(8-5-14-15-6-8)16-21(19,20)9-2-3-11(13)10(4-9)12(17)18/h2-7,16H,1H3,(H,14,15)(H,17,18)
InChIKeyGAPOUNYTGRHUIL-UHFFFAOYSA-N
XLogP1.91
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208820
2-iodo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid
CID 106208885
3-amino-4-bromo-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208303
3,4-difluoro-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854165
3-amino-4-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106208367
2-chloro-4-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106217499
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
3-propanoyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854212
4-butan-2-yl-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 103854220
2-(methylamino)-N-[1-(1H-pyrazol-4-yl)ethyl]pyridine-4-sulfonamide
CID 106217923
4-(aminomethyl)-2-bromo-N-[1-(1H-pyrazol-4-yl)ethyl]benzenesulfonamide
CID 106218634
2-bromo-5-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856637

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid (CID 106208908) is 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid is CC(NS(=O)(=O)c1ccc(Br)c(C(=O)O)c1)c1cn[nH]c1.
What is the InChIKey of 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is GAPOUNYTGRHUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4S/c1-7(8-5-14-15-6-8)16-21(19,20)9-2-3-11(13)10(4-9)12(17)18/h2-7,16H,1H3,(H,14,15)(H,17,18).
What are the key properties of 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid?
2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 374.22 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-(1H-pyrazol-4-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 106208908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).