4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid

C11H14BrNO5S — CID 83176533

IUPAC4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
SMILESCC(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO5S/c1-7(4-5-14)13-19(17,18)10-6-8(11(15)16)2-3-9(10)12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyAMSUPJXJTJHZGU-UHFFFAOYSA-N
MW352.21 g/mol
LogP1.20
Rot. Bonds6

About 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid

4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid (PubChem CID 83176533) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
PubChem CID83176533
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
SMILESCC(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H14BrNO5S/c1-7(4-5-14)13-19(17,18)10-6-8(11(15)16)2-3-9(10)12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16)
InChIKeyAMSUPJXJTJHZGU-UHFFFAOYSA-N
XLogP1.20
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
3-(1-hydroxypropan-2-ylsulfamoyl)-4-methoxybenzoic acid
CID 43499107
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
3-[[(2R)-butan-2-yl]sulfamoyl]-4-(2-hydroxyethylamino)benzoic acid
CID 99977847
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
4-bromo-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656137

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid (CID 83176533) is 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid is CC(CCO)NS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is AMSUPJXJTJHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-7(4-5-14)13-19(17,18)10-6-8(11(15)16)2-3-9(10)12/h2-3,6-7,13-14H,4-5H2,1H3,(H,15,16).
What are the key properties of 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid?
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 352.21 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 83176533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).