Basic information
- CAS
50933-06-7- Standard SMILES
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.COc1nccnc1NS(=O)(=O)c1ccc(N)cc1- InChIKey
DMIUGJLERMOBNT-UHFFFAOYSA-N- Molecular formula
- C25H30N8O6S
- Average molar mass
- 570.6 g/mol
- Monoisotopic mass
- 570.20090188
Names & identifiers
- Preferred name
- Benzenesulfonamide, 4-amino-N-(3-methoxypyrazinyl)-, mixt. with 5-((3,4,5-trimethoxyphenyl)methyl)-2,4-pyrimidinediamine
- IUPAC
- 4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
- English name
- kelfiprim
- Molecular formula
- C25H30N8O6S
- Molecular weight
- 570.63
Names & synonyms
50933-06-7DTXSID50198966Benzenesulfonamide, 4-amino-N-(3-methoxypyrazinyl)-, mixt. with 5-((3,4,5-trimethoxyphenyl)methyl)-2,4-pyrimidinediamineRefChem:1078650DTXCID10121457KelfiprimTrimedSulfalene + trimethoprim4-amino-N-(3-methoxypyrazin-2-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamineSCHEMBL294208004-Amino-N-(3-methoxypyrazin-2-yl)benzene-1-sulfonamide--5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine (1/1)
Database identifiers
- CAS
50933-06-7- PubChem CID
- 64934
- DTXSID
DTXSID50198966
Properties
Computed structural properties
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 9
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 682
Physicochemical properties
- Toxicity
- 50 in · LD50 in mice, rats (mg/kg): 3500; 3550 orally (De Pascale)
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
- Toxicity
- LD50 in mice, rats (mg/kg): 3500; 3550 orally (De Pascale)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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