3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid

C12H16BrNO4S — CID 81476492

IUPAC3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C12H16BrNO4S/c1-7(2)6-14-19(17,18)11-5-9(12(15)16)4-10(13)8(11)3/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyYULXUYLJVADWFK-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.39
Rot. Bonds5

About 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid

3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid (PubChem CID 81476492) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
PubChem CID81476492
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C12H16BrNO4S/c1-7(2)6-14-19(17,18)11-5-9(12(15)16)4-10(13)8(11)3/h4-5,7,14H,6H2,1-3H3,(H,15,16)
InChIKeyYULXUYLJVADWFK-UHFFFAOYSA-N
XLogP2.39
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
3-fluoro-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 43510378
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 81488673
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414
3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
CID 81479869
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid (CID 81476492) is 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(C)C.
What is the InChIKey of 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
The InChIKey is YULXUYLJVADWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-7(2)6-14-19(17,18)11-5-9(12(15)16)4-10(13)8(11)3/h4-5,7,14H,6H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid?
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid is sourced from PubChem (CID 81476492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).