4-[4-[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butylcarbamoylamino]benzenesulfonyl fluoride;ethanesulfonic acid
Basic information
- CAS
25313-16-0- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCCNC(=O)Nc2ccc(S(=O)(=O)F)cc2)c(Cl)c1.CCS(=O)(=O)O- InChIKey
NENKYKPHSYGBMU-UHFFFAOYSA-N- Molecular formula
- C24H33ClFN7O7S2
- Average molar mass
- 650.1 g/mol
- Monoisotopic mass
- 649.1555446
Names & identifiers
- Preferred name
- 4-[4-[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butylcarbamoylamino]benzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 4-[4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]butylcarbamoylamino]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
25313-16-0NSC123980DTXSID20298528NSC-123980Ethanesulfonic acid--4-[({4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenoxy]butyl}carbamoyl)amino]benzene-1-sulfonyl fluoride (1/1)
Database identifiers
- CAS
25313-16-0- PubChem CID
- 276295
- DTXSID
DTXSID20298528
Properties
Computed structural properties
- Topological polar surface area
- 236 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 1,040
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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