2-Benzenesulfonamidopyrimidine
Basic information
- CAS
16699-12-0- Standard SMILES
O=S(=O)(Nc1ncccn1)c1ccccc1- InChIKey
HLBLNLYCFFWMFF-UHFFFAOYSA-N- Molecular formula
- C10H9N3O2S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.04154771
Overview
sulfadiazine metabolite
Names & identifiers
- Preferred name
- 2-Benzenesulfonamidopyrimidine
- IUPAC
- N-pyrimidin-2-ylbenzenesulfonamide
- English name
- 2-benzenesulfonamidopyrimidine
- Molecular formula
- C10H9N3O2S
- Molecular weight
- 235.26
Names & synonyms
2-Benzenesulfonamidopyrimidine16699-12-0Benzenesulfonamide, N-2-pyrimidinyl-56U088AYD6DTXSID20168217RefChem:85544DTXCID0090708N-(pyrimidin-2-yl)benzenesulfonamideN-Pyrimidin-2-ylbenzenesulfonamide(phenylsulfonyl)pyrimidin-2-ylamineMFCD00447813N-Pyrimidin-2-yl-benzenesulfonamide
Show more names
2-benzenesulfonylamideylpyrimidine2-(N-(phenylsulfonyl)amino)pyrimidine
UNII-56U088AYD6N-(2-pyrimidinyl)benzenesulfonamideOprea1_171203Oprea1_583200CBDivE_011066MLS001212372SCHEMBL332569SCHEMBL922001
Database identifiers
- CAS
16699-12-0- PubChem CID
- 152190
- DTXSID
DTXSID20168217- ChEMBL
CHEMBL608694- UNII
- 56U088AYD6
- Nikkaji
- J1.127.749G
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 301
Experimental & physicochemical properties
Solubility>35.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 229 · 229-230 °C
- Boiling point
- 443 · 443.0±28.0 °C(Predicted)
- Density
- 1.425 · 1.425±0.06 g/cm3(Predicted)
- pka
- 5.99 · 5.99±0.10(Predicted)
- FDA UNII
- 56 U088AYD6 · 56U088AYD6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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