4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid

C11H15BrN2O4S — CID 28829406

IUPAC4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid
SMILESCN(C)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H15BrN2O4S/c1-14(2)6-5-13-19(17,18)10-7-8(11(15)16)3-4-9(10)12/h3-4,7,13H,5-6H2,1-2H3,(H,15,16)
InChIKeyOIVLITRYXIVBCH-UHFFFAOYSA-N
MW351.22 g/mol
LogP0.99
Rot. Bonds6

About 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid

4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid (PubChem CID 28829406) has the molecular formula C11H15BrN2O4S and a molecular weight of 351.22 g/mol. Its IUPAC name is 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid
PubChem CID28829406
Molecular FormulaC11H15BrN2O4S
Molecular Weight351.22 g/mol
Exact Mass349.99
IUPAC Name4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid
SMILESCN(C)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H15BrN2O4S/c1-14(2)6-5-13-19(17,18)10-7-8(11(15)16)3-4-9(10)12/h3-4,7,13H,5-6H2,1-2H3,(H,15,16)
InChIKeyOIVLITRYXIVBCH-UHFFFAOYSA-N
XLogP0.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid (CID 28829406) is 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid is CN(C)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid?
The InChIKey is OIVLITRYXIVBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S/c1-14(2)6-5-13-19(17,18)10-7-8(11(15)16)3-4-9(10)12/h3-4,7,13H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid?
4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid has a molecular weight of 351.22 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(dimethylamino)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 28829406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).