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

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

Isomeric SMILES

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

InChI

InChI=1S/C27H33ClN6O4S/c1-18(2)15-25(35)33-13-11-32(12-14-33)24-7-5-19(28)16-22(24)29-27(39)30-26(36)21-17-20(34(37)38)6-8-23(21)31-9-3-4-10-31/h5-8,16-18H,3-4,9-15H2,1-2H3,(H2,29,30,36,39)