4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid

C13H18BrNO5S — CID 114362874

IUPAC4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC(C)(C)C(C)O)c1Br
InChIInChI=1S/C13H18BrNO5S/c1-7-5-9(12(17)18)6-10(11(7)14)21(19,20)15-13(3,4)8(2)16/h5-6,8,15-16H,1-4H3,(H,17,18)
InChIKeySFYXQVMUGTWYPW-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.89
Rot. Bonds5

About 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid

4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid (PubChem CID 114362874) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
PubChem CID114362874
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)NC(C)(C)C(C)O)c1Br
InChIInChI=1S/C13H18BrNO5S/c1-7-5-9(12(17)18)6-10(11(7)14)21(19,20)15-13(3,4)8(2)16/h5-6,8,15-16H,1-4H3,(H,17,18)
InChIKeySFYXQVMUGTWYPW-UHFFFAOYSA-N
XLogP1.89
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(3-hydroxybutylsulfamoyl)-5-methylbenzoic acid
CID 114362541
4-bromo-3-methyl-5-(piperidin-1-ylsulfamoyl)benzoic acid
CID 114362746
4-bromo-3-(2-hydroxyethylsulfamoyl)-5-methylbenzoic acid
CID 114361339
4-bromo-3-(2-hydroxypentylsulfamoyl)-5-methylbenzoic acid
CID 114362852
4-bromo-3-[(2-hydroxy-3-methoxypropyl)sulfamoyl]-5-methylbenzoic acid
CID 114362508
4-bromo-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]-5-methylbenzoic acid
CID 114362436
4-bromo-3-(2-methoxyethoxysulfamoyl)-5-methylbenzoic acid
CID 114362735
4-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-3-methoxybenzoic acid
CID 102695497
4-bromo-3-methyl-5-[(4-methyl-1,3-oxazol-2-yl)sulfamoyl]benzoic acid
CID 114362880
4-bromo-3-methyl-5-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 104654364
4-bromo-3-methyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 114362175
3,4-dimethyl-5-(3-methylpentan-3-ylsulfamoyl)benzoic acid
CID 106328337

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid (CID 114362874) is 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)NC(C)(C)C(C)O)c1Br.
What is the InChIKey of 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid?
The InChIKey is SFYXQVMUGTWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-7-5-9(12(17)18)6-10(11(7)14)21(19,20)15-13(3,4)8(2)16/h5-6,8,15-16H,1-4H3,(H,17,18).
What are the key properties of 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid?
4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3-hydroxy-2-methylbutan-2-yl)sulfamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 114362874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).