4-[[3-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-(2-methylphenyl)propanoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
Basic information
- CAS
21316-38-1- Standard SMILES
CCS(=O)(=O)O.Cc1ccccc1C(Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)F)cc1- InChIKey
PGRGBSIAQUEIFO-UHFFFAOYSA-N- Molecular formula
- C29H35FN6O6S2
- Average molar mass
- 646.8 g/mol
- Monoisotopic mass
- 646.20435337
Names & identifiers
- Preferred name
- 4-[[3-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-(2-methylphenyl)propanoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 4-[[3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-2-(2-methylphenyl)propanoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
21316-38-1NSC211071DTXSID60309081NSC-211071Ethanesulfonic acid--4-{3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]-2-(2-methylphenyl)propanamido}benzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
21316-38-1- PubChem CID
- 308941
- DTXSID
DTXSID60309081
Properties
Computed structural properties
- Topological polar surface area
- 214 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,120
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Compound notes
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