C111H107FN36O15S10 — CID 159479820
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-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol;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 (PubChem CID 159479820) has the molecular formula C111H107FN36O15S10 and a molecular weight of 2524.98 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-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol;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.
| 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-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol;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 |
|---|---|
| PubChem CID | 159479820 |
| Molecular Formula | C111H107FN36O15S10 |
| Molecular Weight | 2524.98 g/mol |
| Exact Mass | 2522.59 |
| 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-hexyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]ethanol;2-[4-(2-amino-1,3-benzothiazol-4-yl)-2-methylsulfonyl-3-(2H-tetrazol-5-yl)phenyl]-2-fluoroethanol;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 |
| SMILES | CCCCCCc1ccc(-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)CO)ccc(-c2cccc3sc(N)nc23)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/C20H23N7O2S2.C20H17N5O2S.C19H17N5O3S.C18H19N7O2S2.C17H15FN6O3S2.C17H16N6O3S2/c1-2-3-4-5-7-12-10-11-13(14-8-6-9-15-17(14)23-20(21)30-15)16(18(12)31(22,28)29)19-24-26-27-25-19;1-28(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;1-2-3-5-10-8-9-11(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;1-29(26,27)15-10(11(18)7-25)6-5-8(13(15)16-21-23-24-22-16)9-3-2-4-12-14(9)20-17(19)28-12;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/h6,8-11H,2-5,7H2,1H3,(H2,21,23)(H2,22,28,29)(H,24,25,26,27);2-6,9-12H,7-8H2,1H3,(H,22,23,24,25);2-8,10,25H,9,11H2,1H3,(H,21,22,23,24);4,6-9H,2-3,5H2,1H3,(H2,19,21)(H2,20,26,27)(H,22,23,24,25);2-6,11,25H,7H2,1H3,(H2,19,20)(H,21,22,23,24);2-6,24H,7-8H2,1H3,(H2,18,19)(H,20,21,22,23) |
| InChIKey | LWVYOOKENRJHPD-UHFFFAOYSA-N |
| XLogP | 15.39 |
| TPSA | 825.75 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 173 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2524.98 |
| LogP ≤ 5 | 15.39 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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