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Acetic acid, 2-[5-methyl-2-(1-methylethyl)-4-[(4-phenyl-1-piperazinyl)sulfonyl]phenoxy]-, methyl ester
SpectraBase Compound ID 3uL9Ww9Jxg8
InChI InChI=1S/C23H30N2O5S/c1-17(2)20-15-22(18(3)14-21(20)30-16-23(26)29-4)31(27,28)25-12-10-24(11-13-25)19-8-6-5-7-9-19/h5-9,14-15,17H,10-13,16H2,1-4H3
InChIKey ABRQCPRVMOQCRS-UHFFFAOYSA-N
Mol Weight 446.56 g/mol
Molecular Formula C23H30N2O5S
Exact Mass 446.187543 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9ZAS6SYF7v9
Name Acetic acid, 2-[5-methyl-2-(1-methylethyl)-4-[(4-phenyl-1-piperazinyl)sulfonyl]phenoxy]-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.187543243 u
Formula C23H30N2O5S
InChI InChI=1S/C23H30N2O5S/c1-17(2)20-15-22(18(3)14-21(20)30-16-23(26)29-4)31(27,28)25-12-10-24(11-13-25)19-8-6-5-7-9-19/h5-9,14-15,17H,10-13,16H2,1-4H3
InChIKey ABRQCPRVMOQCRS-UHFFFAOYSA-N
Molecular Weight 446.562 g/mol
SMILES C=1C=CC(N2CCN(S(C3=CC(=C(OCC(=O)OC)C=C3C)C(C)C)(=O)=O)CC2)=CC1