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

Systemtic Name: N-[[3-chloranyl-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide Openeye Name: N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-yl-benzamide CAS Name: N-[[3-chloro-4-[4-[(E)-1-oxo-3-phenylprop-2-enyl]-1-piperazinyl]anilino]-sulfanylidenemethyl]-5-nitro-2-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]carbamothioyl]-5-nitro-2-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-chloro-4-[4-[(E)-3-phenylacryloyl]piperazino]phenyl]thiocarbamoyl]-5-nitro-2-pyrrolidino-benzamide Formula: C31H31ClN6O4S MolecularWeight: 619.13364

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC(=S)NC3=CC(=C(C=C3)N4CCN(CC4)C(=O)C=CC5=CC=CC=C5)Cl

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)NC(=S)NC3=CC(=C(C=C3)N4CCN(CC4)C(=O)/C=C/C5=CC=CC=C5)Cl

InChI

InChI=1S/C31H31ClN6O4S/c32-26-20-23(9-11-28(26)36-16-18-37(19-17-36)29(39)13-8-22-6-2-1-3-7-22)33-31(43)34-30(40)25-21-24(38(41)42)10-12-27(25)35-14-4-5-15-35/h1-3,6-13,20-21H,4-5,14-19H2,(H2,33,34,40,43)/b13-8+