Structural Complex
Chemical ID: A1JIB
IUPAC Name: ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[5-(fluoranylmethyl)-2,6-dimethyl-pyridin-3-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCC2)cc1)N(Cc1cccnc1)CC1CCNCC1
InChI: InChI=1S/C30H38N4O4S2/c35-39(36,33(22-26-16-19-31-20-17-26)23-27-9-6-18-32-21-27)29-12-14-30(15-13-29)40(37,38)34(28-10-4-5-11-28)24-25-7-2-1-3-8-25/h1-3,6-9,12-15,18,21,26,28,31H,4-5,10-11,16-17,19-20,22-24H2
InChI Key: LZDRWZLJNAQUAH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C33 H42 Cl F N4 O4 S2
Molecular weight: 677.292
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 14
Heavy Atoms: 45
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}1-[(4-chlorophenyl)methyl]-~{N}1-cyclopentyl-~{N}4-[[5-(fluoranylmethyl)-2,6-dimethyl-pyridin-3-yl]methyl]-~{N}4-(piperidin-4-ylmethyl)benzene-1,4-disulfonamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H42ClFN4O4S2/c1-24-28(20-35)19-29(25(2)37-24)23-38(21-27-15-17-36-18-16-27)44(40,41)32-11-13-33(14-12-32)45(42,43)39(31-5-3-4-6-31)22-26-7-9-30(34)10-8-26/h7-14,19,27,31,36H,3-6,15-18,20-23H2,1-2H3
InChIKey InChI 1.06 SJQSYBWJHHHXJY-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1nc(C)c(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)cc1CF
SMILES CACTVS 3.385 Cc1nc(C)c(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)cc1CF
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cc1c(cc(c(n1)C)CF)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(c(n1)C)CF)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5
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