Basic information
- CAS
30937-84-9- Standard SMILES
CC1(C)N=C(N)N=C(N)N1c1ccc(SCC(=O)Nc2cccc(S(=O)(=O)F)c2)c(Cl)c1.CCS(=O)(=O)O- InChIKey
JUERWAUOHTVBQQ-UHFFFAOYSA-N- Molecular formula
- C21H26ClFN6O6S3
- Average molar mass
- 609.1 g/mol
- Monoisotopic mass
- 608.0748519
Names & identifiers
- Preferred name
- 3-[[2-[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]sulfanylacetyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
- IUPAC
- 3-[[2-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]sulfanylacetyl]amino]benzenesulfonyl fluoride;ethanesulfonic acid
Names & synonyms
30937-84-9NSC137768DTXSID60953088NSC-137768{[2-Chloro-4-(4,6-diimino-2,2-dimethyl-1,3,5-triazinan-1-yl)phenyl]sulfanyl}-N-[3-(fluorosulfonyl)phenyl]ethanimidic acid--ethanesulfonic acid (1/1)2-{[2-Chloro-4-(4,6-diimino-2,2-dimethyl-1,3,5-triazinan-1-yl)phenyl]sulfanyl}-N-[3-(fluorosulfonyl)phenyl]ethanimidic acid--ethanesulfonic acid (1/1)
Database identifiers
- CAS
30937-84-9- PubChem CID
- 283281
- DTXSID
DTXSID60953088
Properties
Computed structural properties
- Topological polar surface area
- 240 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 984
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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