N-[4-[[5-(dimethylamino)-5-oxidanylidene-1-phenylsulfanyl-pentan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide

Systemtic Name: N-[4-[[5-(dimethylamino)-5-oxidanylidene-1-phenylsulfanyl-pentan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide Openeye Name: N-[4-[[4-(dimethylamino)-4-oxo-1-(phenylsulfanylmethyl)butyl]amino]-3-nitro-phenyl]sulfonyl-4-[2-methoxy-4-(3-morpholinopropyl)phenyl]benzamide CAS Name: N-[4-[[5-(dimethylamino)-5-oxo-1-(phenylthio)pentan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-[3-(4-morpholinyl)propyl]phenyl]benzamide IUPAC Name: N-[4-[[5-(dimethylamino)-5-oxo-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-ylpropyl)phenyl]benzamide Traditional Name: N-[4-[[4-(dimethylamino)-4-keto-1-[(phenylthio)methyl]butyl]amino]-3-nitro-phenyl]sulfonyl-4-[2-methoxy-4-(3-morpholinopropyl)phenyl]benzamide Formula: C40H47N5O8S2 MolecularWeight: 789.95988

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)C4=C(C=C(C=C4)CCCN5CCOCC5)OC)[N+](=O)[O-]

Isomeric SMILES

CN(C)C(=O)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)C4=C(C=C(C=C4)CCCN5CCOCC5)OC)[N+](=O)[O-]

InChI

InChI=1S/C40H47N5O8S2/c1-43(2)39(46)20-16-32(28-54-33-9-5-4-6-10-33)41-36-19-17-34(27-37(36)45(48)49)55(50,51)42-40(47)31-14-12-30(13-15-31)35-18-11-29(26-38(35)52-3)8-7-21-44-22-24-53-25-23-44/h4-6,9-15,17-19,26-27,32,41H,7-8,16,20-25,28H2,1-3H3,(H,42,47)