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N-(4-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}phenyl)-1-adamantanecarboxamide

View entire compound with spectra: 2 NMR

N-(4-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}phenyl)-1-adamantanecarboxamide
SpectraBase Compound ID C5Ilha0pidP
InChI InChI=1S/C22H27N3O4S/c1-13-14(2)24-29-20(13)25-30(27,28)19-5-3-18(4-6-19)23-21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17,25H,7-12H2,1-2H3,(H,23,26)/t15-,16+,17-,22-
InChIKey BDEKTWNTRHNGQZ-OMOYSXNNSA-N
Mol Weight 429.54 g/mol
Molecular Formula C22H27N3O4S
Exact Mass 429.172228 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Jjm3KICylGU
Name N-(4-{[(3,4-dimethyl-5-isoxazolyl)amino]sulfonyl}phenyl)-1-adamantanecarboxamide
Comments Computed using HOSE algorithm
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Exact Mass 429.172227531 u
Formula C22H27N3O4S
InChI InChI=1S/C22H27N3O4S/c1-13-14(2)24-29-20(13)25-30(27,28)19-5-3-18(4-6-19)23-21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17,25H,7-12H2,1-2H3,(H,23,26)/t15-,16+,17-,22-
InChIKey BDEKTWNTRHNGQZ-OMOYSXNNSA-N
Molecular Weight 429.535 g/mol
SMILES N(C1=C(C(C)=NO1)C)S(C=1C=CC(NC(C23C[C@]4(C[C@@](C3)(C[C@@](C2)(C4)[H])[H])[H])=O)=CC1)(=O)=O