3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid

C12H17BrN2O4S — CID 79567907

IUPAC3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
SMILESCNCCN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H17BrN2O4S/c1-8-10(12(16)17)6-9(7-11(8)13)20(18,19)15(3)5-4-14-2/h6-7,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyCEEACOMQJYTUOK-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.30
Rot. Bonds6

About 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid

3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid (PubChem CID 79567907) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
PubChem CID79567907
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
SMILESCNCCN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1
InChIInChI=1S/C12H17BrN2O4S/c1-8-10(12(16)17)6-9(7-11(8)13)20(18,19)15(3)5-4-14-2/h6-7,14H,4-5H2,1-3H3,(H,16,17)
InChIKeyCEEACOMQJYTUOK-UHFFFAOYSA-N
XLogP1.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
3-bromo-5-[ethyl(propyl)sulfamoyl]-2-methylbenzoic acid
CID 79567475
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
3-bromo-5-(2-hydroxyethylsulfamoyl)-2-methylbenzoic acid
CID 79566411
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
3-bromo-5-(butylsulfamoyl)-2-methylbenzoic acid
CID 79567903
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
2-chloro-4-[methyl-[3-(methylamino)propyl]sulfamoyl]benzoic acid
CID 107090182
5-[ethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 43263312

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid (CID 79567907) is 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid is CNCCN(C)S(=O)(=O)c1cc(Br)c(C)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid?
The InChIKey is CEEACOMQJYTUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-8-10(12(16)17)6-9(7-11(8)13)20(18,19)15(3)5-4-14-2/h6-7,14H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid?
3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid has a molecular weight of 365.25 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 79567907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).