3-[[4-[[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
Basic information
- CAS
30885-66-6- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(C(=O)Nc3cccc(S(=O)(=O)F)c3)cc2)c(Cl)c1.CCS(=O)(=O)O- InChIKey
BXRRMNIIFRHSGQ-UHFFFAOYSA-N- Molecular formula
- C27H30ClFN6O7S2
- Average molar mass
- 669.1 g/mol
- Monoisotopic mass
- 668.1289955
Names & identifiers
- Preferred name
- 3-[[4-[[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 3-[[4-[[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
30885-66-6NSC135764DTXSID80300272NSC-135764Benzenesulfonyl fluoride,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzoyl]amino]-, monoethanesulfonateEthanesulfonic acid,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl]benzoyl]amino]benzenesulfonyl fluoride (1:1)Ethanesulfonic acid,6-diamino-2,2-dimethyl-s-triazin-1(2H)-yl)phenoxy]-p-toluoyl]metanilyl fluoride (1:1)Ethanesulfonic acid--3-(4-{[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]methyl}benzamido)benzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
30885-66-6- PubChem CID
- 282345
- DTXSID
DTXSID80300272
Properties
Computed structural properties
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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