[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 2-[(2-chloranyl-4-nitro-phenyl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 2-[(2-chloro-4-nitro-benzoyl)amino]-4-methylsulfanyl-butanoate CAS Name: 2-[[(2-chloro-4-nitrophenyl)-oxomethyl]amino]-4-(methylthio)butanoic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2-chloro-4-nitrobenzoyl)amino]-4-methylsulfanylbutanoate Traditional Name: 2-[(2-chloro-4-nitro-benzoyl)amino]-4-(methylthio)butyric acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C22H22ClN3O8S MolecularWeight: 523.94338

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)OCC(=O)NCC1=CC2=C(C=C1)OCO2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

CSCCC(C(=O)OCC(=O)NCC1=CC2=C(C=C1)OCO2)NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C22H22ClN3O8S/c1-35-7-6-17(25-21(28)15-4-3-14(26(30)31)9-16(15)23)22(29)32-11-20(27)24-10-13-2-5-18-19(8-13)34-12-33-18/h2-5,8-9,17H,6-7,10-12H2,1H3,(H,24,27)(H,25,28)