WNK
Summary
| Name: | N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide |
| Formula: | C27 H31 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 521.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-({(4P)-4-[(3M)-1-tert-butyl-3-(3-hydroxyphenyl)-1H-pyrazol-4-yl]pyridin-2-yl}amino)propyl]-4-hydroxybenzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[[4-[1-~{tert}-butyl-3-(3-hydroxyphenyl)pyrazol-4-yl]pyridin-2-yl]amino]propyl]-4-oxidanyl-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)n1cc(c(n1)c1cc(O)ccc1)c1ccnc(NCCCNS(=O)(=O)c2ccc(O)cc2)c1 |
| InChI | InChI | 1.06 | InChI=1S/C27H31N5O4S/c1-27(2,3)32-18-24(26(31-32)20-6-4-7-22(34)16-20)19-12-15-29-25(17-19)28-13-5-14-30-37(35,36)23-10-8-21(33)9-11-23/h4,6-12,15-18,30,33-34H,5,13-14H2,1-3H3,(H,28,29) |
| InChIKey | InChI | 1.06 | DXOOEWGOXWQIJI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4 |
| SMILES | CACTVS | 3.385 | CC(C)(C)n1cc(c2ccnc(NCCCN[S](=O)(=O)c3ccc(O)cc3)c2)c(n1)c4cccc(O)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)n1cc(c(n1)c2cccc(c2)O)c3ccnc(c3)NCCCNS(=O)(=O)c4ccc(cc4)O |
