4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid

C13H17BrN2O4S — CID 43215768

IUPAC4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
SMILESCN1CCC(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-16-6-4-10(5-7-16)15-21(19,20)12-8-9(13(17)18)2-3-11(12)14/h2-3,8,10,15H,4-7H2,1H3,(H,17,18)
InChIKeyJDTMEFLOCAOYOM-UHFFFAOYSA-N
MW377.26 g/mol
LogP1.52
Rot. Bonds4

About 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid

4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid (PubChem CID 43215768) has the molecular formula C13H17BrN2O4S and a molecular weight of 377.26 g/mol. Its IUPAC name is 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
PubChem CID43215768
Molecular FormulaC13H17BrN2O4S
Molecular Weight377.26 g/mol
Exact Mass376.01
IUPAC Name4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
SMILESCN1CCC(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1
InChIInChI=1S/C13H17BrN2O4S/c1-16-6-4-10(5-7-16)15-21(19,20)12-8-9(13(17)18)2-3-11(12)14/h2-3,8,10,15H,4-7H2,1H3,(H,17,18)
InChIKeyJDTMEFLOCAOYOM-UHFFFAOYSA-N
XLogP1.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid (CID 43215768) is 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid is CN1CCC(NS(=O)(=O)c2cc(C(=O)O)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
The InChIKey is JDTMEFLOCAOYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4S/c1-16-6-4-10(5-7-16)15-21(19,20)12-8-9(13(17)18)2-3-11(12)14/h2-3,8,10,15H,4-7H2,1H3,(H,17,18).
What are the key properties of 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid?
4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid has a molecular weight of 377.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43215768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).