4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid

C12H17BrN2O4S — CID 28829404

IUPAC4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid
SMILESCN(C)CCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H17BrN2O4S/c1-15(2)7-3-6-14-20(18,19)11-8-9(12(16)17)4-5-10(11)13/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyCVCQEWHREHUUFF-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.38
Rot. Bonds7

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

4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid (PubChem CID 28829404) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid
PubChem CID28829404
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid
SMILESCN(C)CCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H17BrN2O4S/c1-15(2)7-3-6-14-20(18,19)11-8-9(12(16)17)4-5-10(11)13/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyCVCQEWHREHUUFF-UHFFFAOYSA-N
XLogP1.38
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid (CID 28829404) is 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid is CN(C)CCCNS(=O)(=O)c1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid?
The InChIKey is CVCQEWHREHUUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S/c1-15(2)7-3-6-14-20(18,19)11-8-9(12(16)17)4-5-10(11)13/h4-5,8,14H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid?
4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid has a molecular weight of 365.25 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[3-(dimethylamino)propylsulfamoyl]benzoic acid is sourced from PubChem (CID 28829404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).