3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid

C11H14BrNO5S — CID 81488308

IUPAC3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)CO
InChIInChI=1S/C11H14BrNO5S/c1-6(5-14)13-19(17,18)10-4-8(11(15)16)3-9(12)7(10)2/h3-4,6,13-14H,5H2,1-2H3,(H,15,16)
InChIKeyGWICEPWLNINKQK-UHFFFAOYSA-N
MW352.21 g/mol
LogP1.11
Rot. Bonds5

About 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid

3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid (PubChem CID 81488308) has the molecular formula C11H14BrNO5S and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
PubChem CID81488308
Molecular FormulaC11H14BrNO5S
Molecular Weight352.21 g/mol
Exact Mass350.98
IUPAC Name3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)CO
InChIInChI=1S/C11H14BrNO5S/c1-6(5-14)13-19(17,18)10-4-8(11(15)16)3-9(12)7(10)2/h3-4,6,13-14H,5H2,1-2H3,(H,15,16)
InChIKeyGWICEPWLNINKQK-UHFFFAOYSA-N
XLogP1.11
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 81488673
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
CID 82850567
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-4-methoxybenzoic acid
CID 107215557
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid (CID 81488308) is 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)CO.
What is the InChIKey of 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is GWICEPWLNINKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO5S/c1-6(5-14)13-19(17,18)10-4-8(11(15)16)3-9(12)7(10)2/h3-4,6,13-14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid?
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 352.21 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 81488308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).