2-[4-[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride;ethanesulfonic acid

HCID 281115

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Basic information

CAS: 31368-52-2
Standard SMILES: CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccccc2S(=O)(=O)F)c(Cl)c1.CCS(=O)(=O)O
InChIKey: MRPKDBGLSVAHRF-UHFFFAOYSA-N
Molecular formula: C23H31ClFN5O5S2
Average molar mass: 576.1 g/mol
Monoisotopic mass: 575.1439173

Names & identifiers

Preferred name: 2-[4-[2-Chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride;ethanesulfonic acid
IUPAC: 2-[4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride;ethanesulfonic acid

Names & synonyms

31368-52-2NSC133666DTXSID60299913NSC-133666Ethanesulfonic acid--2-{4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)phenyl]butyl}benzene-1-sulfonyl fluoride (1/1)

Database identifiers

CAS: 31368-52-2
PubChem CID: 281115
DTXSID: DTXSID60299913

Properties

Computed structural properties

Topological polar surface area: 185 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 8
Heavy atoms: 37
Formal charge: 0
Complexity: 903

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