3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid

C13H18BrNO4S — CID 79567475

IUPAC3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCN(CC)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-6-15(5-2)20(18,19)10-7-11(13(16)17)9(3)12(14)8-10/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyOHQVYLOQVNZMAA-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.88
Rot. Bonds6

About 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid

3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 79567475) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID79567475
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
SMILESCCCN(CC)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-4-6-15(5-2)20(18,19)10-7-11(13(16)17)9(3)12(14)8-10/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyOHQVYLOQVNZMAA-UHFFFAOYSA-N
XLogP2.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
CID 79567345
3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
2-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 43216890
3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79567907
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
5-[2-hydroxyethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 60951704
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-5-(dipropylsulfamoyl)benzoic acid
CID 129054506
2-bromo-5-(dibutylsulfamoyl)benzoic acid
CID 20505984
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid (CID 79567475) is 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid is CCCN(CC)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is OHQVYLOQVNZMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-4-6-15(5-2)20(18,19)10-7-11(13(16)17)9(3)12(14)8-10/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid?
3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 79567475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).