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

Systemtic Name: N-[[3-chloranyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide Openeye Name: N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide CAS Name: N-[[3-chloro-4-[4-(2-methyl-1-oxopropyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-5-nitro-2-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-chloro-4-(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=C(C=C2)NC(=S)NC(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4)Cl

Isomeric SMILES

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

InChI

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