C109H98F4N36O15S9 — CID 158137813
3-(2-amino-1,3-benzothiazol-4-yl)-6-butyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(1-fluoropropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;5-[4-cyclopropyl-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]quinoline;2-[2-methylsulfonyl-4-quinolin-5-yl-3-(2H-tetrazol-5-yl)phenyl]ethanol;7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide (PubChem CID 158137813) has the molecular formula C109H98F4N36O15S9 and a molecular weight of 2516.81 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-butyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(1-fluoropropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;5-[4-cyclopropyl-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]quinoline;2-[2-methylsulfonyl-4-quinolin-5-yl-3-(2H-tetrazol-5-yl)phenyl]ethanol;7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide.
| Compound Name | 3-(2-amino-1,3-benzothiazol-4-yl)-6-butyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(1-fluoropropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;5-[4-cyclopropyl-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]quinoline;2-[2-methylsulfonyl-4-quinolin-5-yl-3-(2H-tetrazol-5-yl)phenyl]ethanol;7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide |
|---|---|
| PubChem CID | 158137813 |
| Molecular Formula | C109H98F4N36O15S9 |
| Molecular Weight | 2516.81 g/mol |
| Exact Mass | 2514.54 |
| IUPAC Name | 3-(2-amino-1,3-benzothiazol-4-yl)-6-butyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(1-fluoropropyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;5-[4-cyclopropyl-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]quinoline;2-[2-methylsulfonyl-4-quinolin-5-yl-3-(2H-tetrazol-5-yl)phenyl]ethanol;7-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]-1H-indole-2-carboxamide |
| SMILES | CCC(F)c1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CCCCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2cccc3cc(C(N)=O)[nH]c23)c1-c1nn[nH]n1.CS(=O)(=O)c1c(C2CC2)ccc(-c2cccc3ncccc23)c1-c1nn[nH]n1.CS(=O)(=O)c1c(CCO)ccc(-c2cccc3ncccc23)c1-c1nn[nH]n1.CS(=O)(=O)c1c(CCO)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1 |
| InChI | InChI=1S/C20H17N5O2S.C19H17N5O3S.C18H13F3N6O3S.C18H19N7O2S2.C17H16FN7O2S2.C17H16N6O3S2/c1-28(26,27)19-13(12-7-8-12)9-10-16(18(19)20-22-24-25-23-20)14-4-2-6-17-15(14)5-3-11-21-17;1-28(26,27)18-12(9-11-25)7-8-15(17(18)19-21-23-24-22-19)13-4-2-6-16-14(13)5-3-10-20-16;1-31(29,30)15-11(18(19,20)21)6-5-9(13(15)17-24-26-27-25-17)10-4-2-3-8-7-12(16(22)28)23-14(8)10;1-2-3-5-10-8-9-11(12-6-4-7-13-15(12)21-18(19)28-13)14(16(10)29(20,26)27)17-22-24-25-23-17;1-2-11(18)10-7-6-8(9-4-3-5-12-14(9)21-17(19)28-12)13(15(10)29(20,26)27)16-22-24-25-23-16;1-28(25,26)15-9(7-8-24)5-6-10(13(15)16-20-22-23-21-16)11-3-2-4-12-14(11)19-17(18)27-12/h2-6,9-12H,7-8H2,1H3,(H,22,23,24,25);2-8,10,25H,9,11H2,1H3,(H,21,22,23,24);2-7,23H,1H3,(H2,22,28)(H,24,25,26,27);4,6-9H,2-3,5H2,1H3,(H2,19,21)(H2,20,26,27)(H,22,23,24,25);3-7,11H,2H2,1H3,(H2,19,21)(H2,20,26,27)(H,22,23,24,25);2-6,24H,7-8H2,1H3,(H2,18,19)(H,20,21,22,23) |
| InChIKey | FTOIKGBFJKCQCV-UHFFFAOYSA-N |
| XLogP | 15.09 |
| TPSA | 825.49 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 173 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2516.81 |
| LogP ≤ 5 | 15.09 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 44 |