C124H157N37O14S10 — CID 159762545
3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclobutylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(piperidin-4-ylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[3-methylsulfonyl-4-(2-piperidin-4-ylethyl)-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 159762545) has the molecular formula C124H157N37O14S10 and a molecular weight of 2710.53 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclobutylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(piperidin-4-ylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[3-methylsulfonyl-4-(2-piperidin-4-ylethyl)-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine.
| Compound Name | 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclobutylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(piperidin-4-ylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[3-methylsulfonyl-4-(2-piperidin-4-ylethyl)-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine |
|---|---|
| PubChem CID | 159762545 |
| Molecular Formula | C124H157N37O14S10 |
| Molecular Weight | 2710.53 g/mol |
| Exact Mass | 2707.99 |
| IUPAC Name | 3-(2-amino-1,3-benzothiazol-4-yl)-6-(cyclobutylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;3-(2-amino-1,3-benzothiazol-4-yl)-6-(piperidin-4-ylmethyl)-2-(3H-1,2,4-triazol-5-yl)benzenesulfonamide;4-[4-[2-(4-aminocyclohexyl)ethyl]-3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine;6-heptyl-3-(6-hydroxyhexyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;6-hexyl-3-(5-hydroxypentyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[3-methylsulfonyl-4-(2-piperidin-4-ylethyl)-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-amine |
| SMILES | CCCCCCCc1ccc(CCCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CCCCCCc1ccc(CCCCCO)c(-c2nn[nH]n2)c1S(N)(=O)=O.CS(=O)(=O)c1c(CCC2CCC(N)CC2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.CS(=O)(=O)c1c(CCC2CCNCC2)ccc(-c2cccc3sc(N)nc23)c1-c1nn[nH]n1.Nc1nc2c(-c3ccc(CC4CCC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1.Nc1nc2c(-c3ccc(CC4CCNCC4)c(S(N)(=O)=O)c3C3=NCN=N3)cccc2s1 |
| InChI | InChI=1S/C23H27N7O2S2.C22H25N7O2S2.C21H23N7O2S2.C20H20N6O2S2.C20H33N5O3S.C18H29N5O3S/c1-34(31,32)21-14(8-5-13-6-10-15(24)11-7-13)9-12-16(19(21)22-27-29-30-28-22)17-3-2-4-18-20(17)26-23(25)33-18;1-33(30,31)20-14(6-5-13-9-11-24-12-10-13)7-8-15(18(20)21-26-28-29-27-21)16-3-2-4-17-19(16)25-22(23)32-17;22-21-27-18-15(2-1-3-16(18)31-21)14-5-4-13(10-12-6-8-24-9-7-12)19(32(23,29)30)17(14)20-25-11-26-28-20;21-20-25-17-14(5-2-6-15(17)29-20)13-8-7-12(9-11-3-1-4-11)18(30(22,27)28)16(13)19-23-10-24-26-19;1-2-3-4-5-9-12-17-14-13-16(11-8-6-7-10-15-26)18(19(17)29(21,27)28)20-22-24-25-23-20;1-2-3-4-6-10-15-12-11-14(9-7-5-8-13-24)16(17(15)27(19,25)26)18-20-22-23-21-18/h2-4,9,12-13,15H,5-8,10-11,24H2,1H3,(H2,25,26)(H,27,28,29,30);2-4,7-8,13,24H,5-6,9-12H2,1H3,(H2,23,25)(H,26,27,28,29);1-5,12,24H,6-11H2,(H2,22,27)(H2,23,29,30);2,5-8,11H,1,3-4,9-10H2,(H2,21,25)(H2,22,27,28);13-14,26H,2-12,15H2,1H3,(H2,21,27,28)(H,22,23,24,25);11-12,24H,2-10,13H2,1H3,(H2,19,25,26)(H,20,21,22,23) |
| InChIKey | NFBQSMINRNKQFV-UHFFFAOYSA-N |
| XLogP | 18.72 |
| TPSA | 847.10 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 185 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2710.53 |
| LogP ≤ 5 | 18.72 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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