C95H77F18N39O14S6 — CID 158204401
3-(2,6-diamino-4-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,3-dihydro-1H-isoindol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-furo[3,2-b]pyridin-6-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-imidazo[1,2-a]pyrimidin-3-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(oxan-2-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(4-pyrrolidin-2-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 158204401) has the molecular formula C95H77F18N39O14S6 and a molecular weight of 2523.29 g/mol. Its IUPAC name is 3-(2,6-diamino-4-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,3-dihydro-1H-isoindol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-furo[3,2-b]pyridin-6-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-imidazo[1,2-a]pyrimidin-3-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(oxan-2-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(4-pyrrolidin-2-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
| Compound Name | 3-(2,6-diamino-4-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,3-dihydro-1H-isoindol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-furo[3,2-b]pyridin-6-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-imidazo[1,2-a]pyrimidin-3-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(oxan-2-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(4-pyrrolidin-2-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide |
|---|---|
| PubChem CID | 158204401 |
| Molecular Formula | C95H77F18N39O14S6 |
| Molecular Weight | 2523.29 g/mol |
| Exact Mass | 2521.45 |
| IUPAC Name | 3-(2,6-diamino-4-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,3-dihydro-1H-isoindol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-furo[3,2-b]pyridin-6-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-imidazo[1,2-a]pyrimidin-3-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(oxan-2-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(4-pyrrolidin-2-ylphenyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide |
| SMILES | NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCCCO3)cc2)c1-c1nn[nH]n1.NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCCN3)cc2)c1-c1nn[nH]n1.NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc3c(c2)CNC3)c1-c1nn[nH]n1.NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc3ccoc3c2)c1-c1nn[nH]n1.NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cnc3ncccn23)c1-c1nn[nH]n1.Nc1cc(-c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)cc(N)n1 |
| InChI | InChI=1S/C19H18F3N5O3S.C18H17F3N6O2S.C16H13F3N6O2S.C15H9F3N6O3S.C14H9F3N8O2S.C13H11F3N8O2S/c20-19(21,22)14-9-8-13(16(17(14)31(23,28)29)18-24-26-27-25-18)11-4-6-12(7-5-11)15-3-1-2-10-30-15;19-18(20,21)13-8-7-12(10-3-5-11(6-4-10)14-2-1-9-23-14)15(16(13)30(22,28)29)17-24-26-27-25-17;17-16(18,19)12-4-3-11(8-1-2-9-6-21-7-10(9)5-8)13(14(12)28(20,26)27)15-22-24-25-23-15;16-15(17,18)9-2-1-8(7-5-11-10(20-6-7)3-4-27-11)12(13(9)28(19,25)26)14-21-23-24-22-14;15-14(16,17)8-3-2-7(9-6-20-13-19-4-1-5-25(9)13)10(11(8)28(18,26)27)12-21-23-24-22-12;14-13(15,16)7-2-1-6(5-3-8(17)20-9(18)4-5)10(11(7)27(19,25)26)12-21-23-24-22-12/h4-9,15H,1-3,10H2,(H2,23,28,29)(H,24,25,26,27);3-8,14,23H,1-2,9H2,(H2,22,28,29)(H,24,25,26,27);1-5,21H,6-7H2,(H2,20,26,27)(H,22,23,24,25);1-6H,(H2,19,25,26)(H,21,22,23,24);1-6H,(H2,18,26,27)(H,21,22,23,24);1-4H,(H4,17,18,20)(H2,19,25,26)(H,21,22,23,24) |
| InChIKey | GBHZQUJLPGIABG-UHFFFAOYSA-N |
| XLogP | 12.21 |
| TPSA | 842.16 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 172 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2523.29 |
| LogP ≤ 5 | 12.21 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 41 |