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

Systemtic Name: N-[[3-chloranyl-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[3-chloro-4-[4-(2,2-dimethyl-1-oxopropyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-chloro-4-(4-pivaloylpiperazino)phenyl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C27H33ClN6O4S MolecularWeight: 573.10672

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C27H33ClN6O4S/c1-27(2,3)25(36)33-14-12-32(13-15-33)21-9-7-19(17-20(21)28)29-26(39)30-24(35)18-6-8-22(23(16-18)34(37)38)31-10-4-5-11-31/h6-9,16-17H,4-5,10-15H2,1-3H3,(H2,29,30,35,39)