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

C13H19BrN2O4S — CID 28829400

IUPAC4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid
SMILESCCN(CC)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H19BrN2O4S/c1-3-16(4-2)8-7-15-21(19,20)12-9-10(13(17)18)5-6-11(12)14/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyMGHHXONAXSADMF-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.77
Rot. Bonds8

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

4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid (PubChem CID 28829400) has the molecular formula C13H19BrN2O4S and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid
PubChem CID28829400
Molecular FormulaC13H19BrN2O4S
Molecular Weight379.28 g/mol
Exact Mass378.02
IUPAC Name4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid
SMILESCCN(CC)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H19BrN2O4S/c1-3-16(4-2)8-7-15-21(19,20)12-9-10(13(17)18)5-6-11(12)14/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyMGHHXONAXSADMF-UHFFFAOYSA-N
XLogP1.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.77
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-(diethylamino)ethylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid (CID 28829400) is 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid is CCN(CC)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid?
The InChIKey is MGHHXONAXSADMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O4S/c1-3-16(4-2)8-7-15-21(19,20)12-9-10(13(17)18)5-6-11(12)14/h5-6,9,15H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid?
4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid has a molecular weight of 379.28 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[2-(diethylamino)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 28829400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).