N-[[3-chloranyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide

Systemtic Name: N-[[3-chloranyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide Openeye Name: N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide CAS Name: N-[[3-chloro-2-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-5-nitro-2-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-chloro-2-(4-isobutyrylpiperazino)phenyl]thiocarbamoyl]-5-nitro-2-pyrrolidino-benzamide Formula: C26H31ClN6O4S MolecularWeight: 559.08014

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)N1CCN(CC1)C2=C(C=CC=C2Cl)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

Isomeric SMILES

CC(C)C(=O)N1CCN(CC1)C2=C(C=CC=C2Cl)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4

InChI

InChI=1S/C26H31ClN6O4S/c1-17(2)25(35)32-14-12-31(13-15-32)23-20(27)6-5-7-21(23)28-26(38)29-24(34)19-16-18(33(36)37)8-9-22(19)30-10-3-4-11-30/h5-9,16-17H,3-4,10-15H2,1-2H3,(H2,28,29,34,38)