Structural Complex
Chemical ID: 3FY
IUPAC Name: N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(c1c[nH]cn1)N(CCN(Cc1cnc[nH]1)c1ccccc1)Cc1ccccc1
InChI: InChI=1S/C22H24N6O2S/c29-31(30,22-14-24-18-26-22)28(15-19-7-3-1-4-8-19)12-11-27(16-20-13-23-17-25-20)21-9-5-2-6-10-21/h1-10,13-14,17-18H,11-12,15-16H2,(H,23,25)(H,24,26)
InChI Key: XBPBFGUWKIWXHU-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H29 Br N6 O2 S
Molecular weight: 557.506
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 0
Rotatable Bonds: 13
Heavy Atoms: 35
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-(2-{(4-bromophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-1-methyl-N-(2-methylbenzyl)-1H-imidazole-4-sulfonamide
OpenEye OEToolkits 1.7.2 N-[2-[(4-bromophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-1-methyl-N-[(2-methylphenyl)methyl]imidazole-4-sulfonamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 Brc4ccc(N(CCN(Cc1ccccc1C)S(=O)(=O)c2ncn(c2)C)Cc3cncn3C)cc4
InChI InChI 1.03 InChI=1S/C25H29BrN6O2S/c1-20-6-4-5-7-21(20)15-32(35(33,34)25-17-29(2)19-28-25)13-12-31(16-24-14-27-18-30(24)3)23-10-8-22(26)9-11-23/h4-11,14,17-19H,12-13,15-16H2,1-3H3
InChIKey InChI 1.03 FOPZJCZMMFSDOL-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.370 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
SMILES CACTVS 3.370 Cn1cnc(c1)[S](=O)(=O)N(CCN(Cc2cncn2C)c3ccc(Br)cc3)Cc4ccccc4C
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 Cc1ccccc1C[N@@](CC[N@@](Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C
SMILES OpenEye OEToolkits 1.7.2 Cc1ccccc1CN(CCN(Cc2cncn2C)c3ccc(cc3)Br)S(=O)(=O)c4cn(cn4)C
Chemical Database Mapping
Database Reference ID
PubChem 53301868
ZINC ZINC000098208441
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