4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-benzamide

Systemtic Name: 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanyl-propan-2-yl)amino]-3-nitro-phenyl]sulfonyl-benzamide Openeye Name: 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[[1-(morpholinomethyl)-2-phenylsulfanyl-ethyl]amino]-3-nitro-phenyl]sulfonyl-benzamide CAS Name: 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[[1-(4-morpholinyl)-3-(phenylthio)propan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide IUPAC Name: 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide Traditional Name: 4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[[1-(morpholinomethyl)-2-(phenylthio)ethyl]amino]-3-nitro-phenyl]sulfonyl-benzamide Formula: C34H33N5O6S3 MolecularWeight: 703.85072

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CN5CCOCC5)CSC6=CC=CC=C6)[N+](=O)[O-]

Isomeric SMILES

CC1=NC2=C(S1)C=CC(=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CN5CCOCC5)CSC6=CC=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C34H33N5O6S3/c1-23-35-31-19-26(11-14-33(31)47-23)24-7-9-25(10-8-24)34(40)37-48(43,44)29-12-13-30(32(20-29)39(41)42)36-27(21-38-15-17-45-18-16-38)22-46-28-5-3-2-4-6-28/h2-14,19-20,27,36H,15-18,21-22H2,1H3,(H,37,40)