5-[3-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
Basic information
- CAS
21321-06-2- Standard SMILES
CCS(=O)(=O)O.Cc1ccc(NC(=O)CCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)cc1S(=O)(=O)F- InChIKey
XBRVUAXGHDQTDI-UHFFFAOYSA-N- Molecular formula
- C23H31FN6O6S2
- Average molar mass
- 570.7 g/mol
- Monoisotopic mass
- 570.17305324
Names & identifiers
- Preferred name
- 5-[3-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 5-[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]propanoylamino]-2-methylbenzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
21321-06-2NSC212212DTXSID00309520NSC-212212Ethanesulfonic acid--5-{3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]propanamido}-2-methylbenzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
21321-06-2- PubChem CID
- 309775
- DTXSID
DTXSID00309520
Properties
Computed structural properties
- Topological polar surface area
- 214 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 966
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Compound notes
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