3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid

C13H18BrNO5S — CID 115358262

IUPAC3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C13H18BrNO5S/c1-8-10(14)4-9(12(17)18)5-11(8)21(19,20)15-6-13(2,3)7-16/h4-5,15-16H,6-7H2,1-3H3,(H,17,18)
InChIKeyXRNZGPWOVCVWHZ-UHFFFAOYSA-N
MW380.26 g/mol
LogP1.75
Rot. Bonds6

About 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid

3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid (PubChem CID 115358262) has the molecular formula C13H18BrNO5S and a molecular weight of 380.26 g/mol. Its IUPAC name is 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
PubChem CID115358262
Molecular FormulaC13H18BrNO5S
Molecular Weight380.26 g/mol
Exact Mass379.01
IUPAC Name3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)CO
InChIInChI=1S/C13H18BrNO5S/c1-8-10(14)4-9(12(17)18)5-11(8)21(19,20)15-6-13(2,3)7-16/h4-5,15-16H,6-7H2,1-3H3,(H,17,18)
InChIKeyXRNZGPWOVCVWHZ-UHFFFAOYSA-N
XLogP1.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.26
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
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
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
CID 81479869
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168720

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid (CID 115358262) is 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(C)(C)CO.
What is the InChIKey of 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid?
The InChIKey is XRNZGPWOVCVWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5S/c1-8-10(14)4-9(12(17)18)5-11(8)21(19,20)15-6-13(2,3)7-16/h4-5,15-16H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid?
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid has a molecular weight of 380.26 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 115358262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).