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

Systemtic Name: N-[[3-chloranyl-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide Openeye Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-yl-benzamide CAS Name: N-[[3-chloro-4-[4-(3-methyl-1-oxobutyl)-1-piperazinyl]anilino]-sulfanylidenemethyl]-3-nitro-4-(1-pyrrolidinyl)benzamide IUPAC Name: N-[[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide Traditional Name: N-[[3-chloro-4-(4-isovalerylpiperazino)phenyl]thiocarbamoyl]-3-nitro-4-pyrrolidino-benzamide Formula: C27H33ClN6O4S MolecularWeight: 573.10672

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=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)CC(=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/c1-18(2)15-25(35)33-13-11-32(12-14-33)22-8-6-20(17-21(22)28)29-27(39)30-26(36)19-5-7-23(24(16-19)34(37)38)31-9-3-4-10-31/h5-8,16-18H,3-4,9-15H2,1-2H3,(H2,29,30,36,39)