C93H125F13N38O18S6 — CID 162060388
6-(1,1-difluoroethyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide (PubChem CID 162060388) has the molecular formula C93H125F13N38O18S6 and a molecular weight of 2502.65 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide.
| Compound Name | 6-(1,1-difluoroethyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide |
|---|---|
| PubChem CID | 162060388 |
| Molecular Formula | C93H125F13N38O18S6 |
| Molecular Weight | 2502.65 g/mol |
| Exact Mass | 2500.82 |
| IUPAC Name | 6-(1,1-difluoroethyl)-3-[(3S,4R)-3-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[3-(hydroxymethyl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-(1,1-difluoroethyl)-3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;1-[4-(1,1-difluoroethyl)-3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl]piperidine-3-carboxamide |
| SMILES | CC(F)(F)c1ccc(N2CCC(CCO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(F)(F)c1ccc(N2CCCC(C(N)=O)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(F)(F)c1ccc(N2CCCC(CCO)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(F)(F)c1ccc(N2CCCC(CO)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(F)(F)c1ccc(N2CCN(CCCO)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC(F)(F)c1ccc(N2CC[C@H](CO)[C@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O |
| InChI | InChI=1S/C16H23F2N7O3S.2C16H22F2N6O3S.C15H19F3N6O3S.C15H19F2N7O3S.C15H20F2N6O3S/c1-16(17,18)11-3-4-12(25-8-6-24(7-9-25)5-2-10-26)13(14(11)29(19,27)28)15-20-22-23-21-15;1-16(17,18)11-2-3-12(24-7-4-10(5-8-24)6-9-25)13(14(11)28(19,26)27)15-20-22-23-21-15;1-16(17,18)11-4-5-12(24-7-2-3-10(9-24)6-8-25)13(14(11)28(19,26)27)15-20-22-23-21-15;1-15(17,18)9-2-3-11(24-5-4-8(7-25)10(16)6-24)12(13(9)28(19,26)27)14-20-22-23-21-14;1-15(16,17)9-4-5-10(24-6-2-3-8(7-24)13(18)25)11(12(9)28(19,26)27)14-20-22-23-21-14;1-15(16,17)10-4-5-11(23-6-2-3-9(7-23)8-24)12(13(10)27(18,25)26)14-19-21-22-20-14/h3-4,26H,2,5-10H2,1H3,(H2,19,27,28)(H,20,21,22,23);2-3,10,25H,4-9H2,1H3,(H2,19,26,27)(H,20,21,22,23);4-5,10,25H,2-3,6-9H2,1H3,(H2,19,26,27)(H,20,21,22,23);2-3,8,10,25H,4-7H2,1H3,(H2,19,26,27)(H,20,21,22,23);4-5,8H,2-3,6-7H2,1H3,(H2,18,25)(H2,19,26,27)(H,20,21,22,23);4-5,9,24H,2-3,6-8H2,1H3,(H2,18,25,26)(H,19,20,21,22)/t;;;8-,10-;;/m...1../s1 |
| InChIKey | YZTGZJZUVVAOAO-QTQBSDBRSA-N |
| XLogP | 4.52 |
| TPSA | 854.64 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 168 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2502.65 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 43 |