2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid

C12H16BrNO4S — CID 43216892

IUPAC2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H16BrNO4S/c1-8(2)5-6-14-19(17,18)9-3-4-11(13)10(7-9)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyPTCJPVXDOBHTOI-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.47
Rot. Bonds6

About 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid

2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid (PubChem CID 43216892) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
PubChem CID43216892
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
SMILESCC(C)CCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H16BrNO4S/c1-8(2)5-6-14-19(17,18)9-3-4-11(13)10(7-9)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyPTCJPVXDOBHTOI-UHFFFAOYSA-N
XLogP2.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 115325025
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2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
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5-(3-methylbutylsulfamoyl)-2-pyrrolidin-1-ylbenzoic acid
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2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
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2-hydroxy-5-(4-methylpentylsulfamoyl)benzoic acid
CID 60744951
2-bromo-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215449
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
2-bromo-5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43398569
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
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CID 78908716

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid?
The IUPAC name of 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid (CID 43216892) is 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid is CC(C)CCNS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid?
The InChIKey is PTCJPVXDOBHTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-8(2)5-6-14-19(17,18)9-3-4-11(13)10(7-9)12(15)16/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid?
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid is sourced from PubChem (CID 43216892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).