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4C1

Summary
Name:N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
Formula:C32 H42 N4 O8 S
Formal charge:0
Formula weight:642.763 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
OpenEye OEToolkits1.9.2N-[6-[3-[4-(dimethylamino)butoxy]-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1cc(OC)c(OC)cc1)Nc3cc4c(cc3Oc2cc(OCCC)cc(OCCCCN(C)C)c2)N(C(=O)N4C)C
InChIInChI1.03InChI=1S/C32H42N4O8S/c1-8-14-42-22-16-23(43-15-10-9-13-34(2)3)18-24(17-22)44-30-21-28-27(35(4)32(37)36(28)5)20-26(30)33-45(38,39)25-11-12-29(40-6)31(19-25)41-7/h11-12,16-21,33H,8-10,13-15H2,1-7H3
InChIKeyInChI1.03HYQBRUSSCIAOOD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
SMILESCACTVS3.385CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
SMILES_CANONICALOpenEye OEToolkits1.9.2CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C
SMILESOpenEye OEToolkits1.9.2CCCOc1cc(cc(c1)Oc2cc3c(cc2NS(=O)(=O)c4ccc(c(c4)OC)OC)N(C(=O)N3C)C)OCCCCN(C)C

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PDB entries from 2024-07-10

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