3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid

C14H20BrNO4S — CID 79576120

IUPAC3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
SMILESCCCC(CC)NS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4S/c1-4-6-10(5-2)16-21(19,20)11-7-12(14(17)18)9(3)13(15)8-11/h7-8,10,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyWRDQHFNNTHMTEZ-UHFFFAOYSA-N
MW378.29 g/mol
LogP3.31
Rot. Bonds7

About 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid

3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid (PubChem CID 79576120) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
PubChem CID79576120
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
SMILESCCCC(CC)NS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C14H20BrNO4S/c1-4-6-10(5-2)16-21(19,20)11-7-12(14(17)18)9(3)13(15)8-11/h7-8,10,16H,4-6H2,1-3H3,(H,17,18)
InChIKeyWRDQHFNNTHMTEZ-UHFFFAOYSA-N
XLogP3.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
2-fluoro-5-(hexan-3-ylsulfamoyl)-3-methylbenzoic acid
CID 81426532
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
3-bromo-5-(1-cyclopropylpropan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 79576290
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
3-bromo-5-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120527
2,5-dichloro-3-(hexan-3-ylsulfamoyl)benzoic acid
CID 62117802
3-bromo-5-(cyclopentylsulfamoyl)-2-methylbenzoic acid
CID 79568305
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224172

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid (CID 79576120) is 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid is CCCC(CC)NS(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is WRDQHFNNTHMTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-4-6-10(5-2)16-21(19,20)11-7-12(14(17)18)9(3)13(15)8-11/h7-8,10,16H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid?
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 378.29 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 79576120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).