Chem
J-GLOBAL ID：200907005216056665   Nikkaji number：J1.011.557D

3-Nitro-4-(4-tosylhexahydro-1H-1,4-diazepine-1-yl)benzoic acid methyl ester

3-ニトロ-4-(4-トシルヘキサヒドロ-1H-1,4-ジアゼピン-1-イル)安息香酸メチル
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C20H23N2[N+]O5[O-]S
Molecular formula furigana： C20-H23-N3-O6-S
Molecular weight： 433.480
InChI： InChI=1S/C20H23N3O6S/c1-15-4-7-17(8-5-15)30(27,28)22-11-3-10-21(12-13-22)18-9-6-16(20(24)29-2)14-19(18)23(25)26/h4-9,14H,3,10-13H2,1-2H3
InChI key： HNBAITQIOFRSIN-UHFFFAOYSA-N
SMILES： COC(=O)c1ccc(N2CCCN(CC2)S(=O)(=O)c2ccc(C)cc2)c(c1)[N+](=O)[O-]
Systematic name  (3)：
  • 3-ニトロ-4-(4-トシルヘキサヒドロ-1H-1,4-ジアゼピン-1-イル)安息香酸メチル
  • メチル 4-[4-(4-メチルベンゼンスルホニル)-1,4-ジアゼパン-1-イル]-3-ニトロベンゾアート
  • methyl 4-[4-(4-methylbenzenesulfonyl)-1,4-diazepan-1-yl]-3-nitrobenzoate
Other name (1)：
  • 3-Nitro-4-(4-tosylhexahydro-1H-1,4-diazepine-1-yl)benzoic acid methyl ester
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