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N,2-Dibenzyl-4-methyl-3-(p-tolylsulfonyl)pentamide

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N,2-Dibenzyl-4-methyl-3-(p-tolylsulfonyl)pentamide
SpectraBase Compound ID LInXbitUyGD
InChI InChI=1S/C27H31NO3S/c1-20(2)26(32(30,31)24-16-14-21(3)15-17-24)25(18-22-10-6-4-7-11-22)27(29)28-19-23-12-8-5-9-13-23/h4-17,20,25-26H,18-19H2,1-3H3,(H,28,29)
InChIKey SZZRPNCIYFYHOV-UHFFFAOYSA-N
Mol Weight 449.61 g/mol
Molecular Formula C27H31NO3S
Exact Mass 449.202465 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID G1NpXh3ynN1
Name N,2-Dibenzyl-4-methyl-3-(p-tolylsulfonyl)pentamide
Comments Computed using HOSE algorithm
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Exact Mass 449.202465033 u
Formula C27H31NO3S
InChI InChI=1S/C27H31NO3S/c1-20(2)26(32(30,31)24-16-14-21(3)15-17-24)25(18-22-10-6-4-7-11-22)27(29)28-19-23-12-8-5-9-13-23/h4-17,20,25-26H,18-19H2,1-3H3,(H,28,29)
InChIKey SZZRPNCIYFYHOV-UHFFFAOYSA-N
Molecular Weight 449.609 g/mol
SMILES C(S(C1=CC=C(C=C1)C)(=O)=O)(C(C(NCC=1C=CC=CC1)=O)CC=1C=CC=CC1)C(C)C