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1,4-bis[(2,3,4,5,6-pentamethylphenyl)sulfonyl]hexahydro-1H-1,4-diazepine

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1,4-bis[(2,3,4,5,6-pentamethylphenyl)sulfonyl]hexahydro-1H-1,4-diazepine
SpectraBase Compound ID CX17wbvuuwB
InChI InChI=1S/C27H40N2O4S2/c1-16-18(3)22(7)26(23(8)19(16)4)34(30,31)28-12-11-13-29(15-14-28)35(32,33)27-24(9)20(5)17(2)21(6)25(27)10/h11-15H2,1-10H3
InChIKey DQAZUCZPQKXIPR-UHFFFAOYSA-N
Mol Weight 520.7 g/mol
Molecular Formula C27H40N2O4S2
Exact Mass 520.24295 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B9iaJ7DSW7T
Name 1,4-bis[(2,3,4,5,6-Pentamethylphenyl)sulfonyl]hexahydro-1H-1,4-diazepine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 520.242950120 u
Formula C27H40N2O4S2
InChI InChI=1S/C27H40N2O4S2/c1-16-18(3)22(7)26(23(8)19(16)4)34(30,31)28-12-11-13-29(15-14-28)35(32,33)27-24(9)20(5)17(2)21(6)25(27)10/h11-15H2,1-10H3
InChIKey DQAZUCZPQKXIPR-UHFFFAOYSA-N
Molecular Weight 520.747 g/mol
SMILES CC=1C(=C(C(S(N2CCN(S(C=3C(=C(C)C(=C(C3C)C)C)C)(=O)=O)CCC2)(=O)=O)=C(C1C)C)C)C