Chemical Component Summary

Name(3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
Identifiers(3S,4S,5R)-3-[(4-azanyl-3-bromanyl-5-fluoranyl-phenyl)methyl]-5-[[3-[1,1-bis(fluoranyl)ethyl]phenyl]methylamino]-1,1-bis(oxidanylidene)thian-4-ol
FormulaC21 H24 Br F3 N2 O3 S
Molecular Weight521.391
TypeNON-POLYMER
Isomeric SMILESCC(c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)Br)N)F)(F)F
InChIInChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1
InChIKeyQBRKIXCNLLQOPH-WNYOCNMUSA-N

Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count3
Bond Count57
Aromatic Bond Count12

Related Resource References

Resource NameReference
PubChem 57386813
ChEMBL CHEMBL2047891