A1JIB
Summary
| 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 |
| Formula: | C33 H42 Cl F N4 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 677.292 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| 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 |
