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

C13H18BrNO4S — CID 79567345

IUPAC3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-5-15(8(2)3)20(18,19)10-6-11(13(16)17)9(4)12(14)7-10/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyJZXPDNMSUSTDAN-UHFFFAOYSA-N
MW364.26 g/mol
LogP2.87
Rot. Bonds5

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

3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 79567345) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
PubChem CID79567345
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC Name3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid
SMILESCCN(C(C)C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H18BrNO4S/c1-5-15(8(2)3)20(18,19)10-6-11(13(16)17)9(4)12(14)7-10/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyJZXPDNMSUSTDAN-UHFFFAOYSA-N
XLogP2.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-methyl-5-[methyl(pentan-2-yl)sulfamoyl]benzoic acid
CID 79575925
3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 79567475
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
5-[ethyl(propan-2-yl)sulfamoyl]-2-iodobenzoic acid
CID 113359349
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79567907
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 107215650
3-bromo-5-(hexan-3-ylsulfamoyl)-2-methylbenzoic acid
CID 79576120

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid (CID 79567345) is 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid is CCN(C(C)C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is JZXPDNMSUSTDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-5-15(8(2)3)20(18,19)10-6-11(13(16)17)9(4)12(14)7-10/h6-8H,5H2,1-4H3,(H,16,17).
What are the key properties of 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid?
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 364.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 79567345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).