N-[[3-chloranyl-2-(4-ethanoylpiperazin-1-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

Systemtic Name: N-[[3-chloranyl-2-(4-ethanoylpiperazin-1-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide Openeye Name: N-[[2-(4-acetylpiperazin-1-yl)-3-chloro-phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide CAS Name: N-[[2-(4-acetyl-1-piperazinyl)-3-chloroanilino]-sulfanylidenemethyl]-1,3-benzodioxole-5-carboxamide IUPAC Name: N-[[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide Traditional Name: N-[[2-(4-acetylpiperazino)-3-chloro-phenyl]thiocarbamoyl]-piperonylamide Formula: C21H21ClN4O4S MolecularWeight: 460.93384

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C2=C(C=CC=C2Cl)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(=O)N1CCN(CC1)C2=C(C=CC=C2Cl)NC(=S)NC(=O)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H21ClN4O4S/c1-13(27)25-7-9-26(10-8-25)19-15(22)3-2-4-16(19)23-21(31)24-20(28)14-5-6-17-18(11-14)30-12-29-17/h2-6,11H,7-10,12H2,1H3,(H2,23,24,28,31)