4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid

C13H11BrN2O4S — CID 28830112

IUPAC4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCc2ccncc2)c1
InChIInChI=1S/C13H11BrN2O4S/c14-11-2-1-10(13(17)18)7-12(11)21(19,20)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyMDVLWQSIFNFEQW-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.02
Rot. Bonds5

About 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid

4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid (PubChem CID 28830112) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
PubChem CID28830112
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCc2ccncc2)c1
InChIInChI=1S/C13H11BrN2O4S/c14-11-2-1-10(13(17)18)7-12(11)21(19,20)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18)
InChIKeyMDVLWQSIFNFEQW-UHFFFAOYSA-N
XLogP2.02
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 62272961
4-bromo-3-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
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4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 66006224
N-benzyl-2-bromo-5-[2-(4-bromophenyl)acetyl]benzenesulfonamide
CID 158580510
5-methyl-4-(pyridin-4-ylmethylsulfamoyl)furan-2-carboxylic acid
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4-bromo-3-(2-pyrazol-1-ylethylsulfamoyl)benzoic acid
CID 61463139
2-bromo-4-fluoro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 60823464
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
3-(pyridin-4-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 17221138
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
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4-chloro-3-(pyridin-3-ylmethylsulfamoyl)benzoic acid
CID 2411456

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid (CID 28830112) is 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NCc2ccncc2)c1.
What is the InChIKey of 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
The InChIKey is MDVLWQSIFNFEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-11-2-1-10(13(17)18)7-12(11)21(19,20)16-8-9-3-5-15-6-4-9/h1-7,16H,8H2,(H,17,18).
What are the key properties of 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid?
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid has a molecular weight of 371.21 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid is sourced from PubChem (CID 28830112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).