Sufotidine
Basic information
- CAS
80343-63-1- Standard SMILES
Cn1nc(CS(C)(=O)=O)nc1NCCCOc1cccc(CN2CCCCC2)c1- InChIKey
JEYKZWRXDALMNG-UHFFFAOYSA-N- Molecular formula
- C20H31N5O3S
- Average molar mass
- 421.6 g/mol
- Monoisotopic mass
- 421.21476104
Overview
Sufotidine is a member of piperidines.
Names & identifiers
- Preferred name
- Sufotidine
- IUPAC
- 2-methyl-5-(methylsulfonylmethyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine
- English name
- Sufotidine
- Molecular formula
- C20H31N5O3S
- Molecular weight
- 421.56
Names & synonyms
Sufotidine80343-63-1SufotidinaAH 25352XSufotidinumAH-25352X56B0591Y76DTXSID50230254RefChem:932351DTXCID501527452-methyl-5-(methylsulfonylmethyl)-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazol-3-amine1H-1,2,4-Triazol-5-amine, 1-methyl-3-((methylsulfonyl)methyl)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-
Show more names
1H-1,2,4-Triazol-5-amine, 1-methyl-3-[(methylsulfonyl)methyl]-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-
Sufotidinum [Latin]Sufotidina [Spanish]Sufotidine [USAN:INN:BAN]UNII-56B0591Y76SUFOTIDINE [INN]Sufotidine (USAN/INN)SUFOTIDINE [USAN]SCHEMBL757
Database identifiers
- CAS
80343-63-1- PubChem CID
- 71763
- DTXSID
DTXSID50230254- ChEMBL
CHEMBL2105496- ChEBI
CHEBI:177728- UNII
- 56B0591Y76
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 97.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 579
Physicochemical properties
- Boiling point
- 657.3 · 657.3±65.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 8.97 · 8.97±0.10(Predicted)
- FDA UNII
- 56 B0591Y76 · 56B0591Y76
Chemistry & industry
Applications
UsesAntagonist (to histamine H2receptors).
Additional notes
DefinitionChEBI: Sufotidine is a member of piperidines.
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Related reactions
1 records
Compound notes
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