3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid

C13H18BrNO5S — CID 81480074

IUPAC3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)CCCO
InChIInChI=1S/C13H18BrNO5S/c1-8(4-3-5-16)15-21(19,20)12-7-10(13(17)18)6-11(14)9(12)2/h6-8,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyKDULEHGKOTUJEU-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.90
Rot. Bonds7

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

3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid (PubChem CID 81480074) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
PubChem CID81480074
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)CCCO
InChIInChI=1S/C13H18BrNO5S/c1-8(4-3-5-16)15-21(19,20)12-7-10(13(17)18)6-11(14)9(12)2/h6-8,15-16H,3-5H2,1-2H3,(H,17,18)
InChIKeyKDULEHGKOTUJEU-UHFFFAOYSA-N
XLogP1.90
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
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
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
3-bromo-5-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 81488528
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
3-bromo-4-(5-hydroxypentan-2-ylamino)benzoic acid
CID 82801637

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid (CID 81480074) is 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NC(C)CCCO.
What is the InChIKey of 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid?
The InChIKey is KDULEHGKOTUJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-8(4-3-5-16)15-21(19,20)12-7-10(13(17)18)6-11(14)9(12)2/h6-8,15-16H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid?
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid is sourced from PubChem (CID 81480074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).