C104H141F3N36O12S6 — CID 159475200
3-(2-azaspiro[3.5]nonan-2-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(7-azaspiro[3.5]nonan-7-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(3-azaspiro[5.5]undecan-3-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(dimethylamino)-6-methyl-2-(1H-1,2,4-triazol-5-yl)benzenesulfonamide;6-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-piperidin-4-ylpiperidine (PubChem CID 159475200) has the molecular formula C104H141F3N36O12S6 and a molecular weight of 2336.91 g/mol. Its IUPAC name is 3-(2-azaspiro[3.5]nonan-2-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(7-azaspiro[3.5]nonan-7-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(3-azaspiro[5.5]undecan-3-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(dimethylamino)-6-methyl-2-(1H-1,2,4-triazol-5-yl)benzenesulfonamide;6-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-piperidin-4-ylpiperidine.
| Compound Name | 3-(2-azaspiro[3.5]nonan-2-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(7-azaspiro[3.5]nonan-7-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(3-azaspiro[5.5]undecan-3-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(dimethylamino)-6-methyl-2-(1H-1,2,4-triazol-5-yl)benzenesulfonamide;6-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-piperidin-4-ylpiperidine |
|---|---|
| PubChem CID | 159475200 |
| Molecular Formula | C104H141F3N36O12S6 |
| Molecular Weight | 2336.91 g/mol |
| Exact Mass | 2334.98 |
| IUPAC Name | 3-(2-azaspiro[3.5]nonan-2-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(7-azaspiro[3.5]nonan-7-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(3-azaspiro[5.5]undecan-3-yl)-6-methyl-2-(2H-tetrazol-5-yl)benzenesulfonamide;3-(dimethylamino)-6-methyl-2-(1H-1,2,4-triazol-5-yl)benzenesulfonamide;6-methyl-3-(4-piperidin-1-ylpiperidin-1-yl)-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]phenyl]-1-piperidin-4-ylpiperidine |
| SMILES | CS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCN(C4CCNCC4)CC3)cc2)c1-c1nn[nH]n1.Cc1ccc(N(C)C)c(-c2ncn[nH]2)c1S(N)(=O)=O.Cc1ccc(N2CC3(CCCCC3)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.Cc1ccc(N2CCC(N3CCCCC3)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.Cc1ccc(N2CCC3(CCC3)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.Cc1ccc(N2CCC3(CCCCC3)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O |
| InChI | InChI=1S/C25H29F3N6O2S.C18H27N7O2S.C18H26N6O2S.2C16H22N6O2S.C11H15N5O2S/c1-37(35,36)23-21(25(26,27)28)7-6-20(22(23)24-30-32-33-31-24)18-4-2-16(3-5-18)17-10-14-34(15-11-17)19-8-12-29-13-9-19;1-13-5-6-15(16(17(13)28(19,26)27)18-20-22-23-21-18)25-11-7-14(8-12-25)24-9-3-2-4-10-24;1-13-5-6-14(15(16(13)27(19,25)26)17-20-22-23-21-17)24-11-9-18(10-12-24)7-3-2-4-8-18;1-11-3-4-12(22-9-7-16(8-10-22)5-2-6-16)13(14(11)25(17,23)24)15-18-20-21-19-15;1-11-5-6-12(22-9-16(10-22)7-3-2-4-8-16)13(14(11)25(17,23)24)15-18-20-21-19-15;1-7-4-5-8(16(2)3)9(10(7)19(12,17)18)11-13-6-14-15-11/h2-7,17,19,29H,8-15H2,1H3,(H,30,31,32,33);5-6,14H,2-4,7-12H2,1H3,(H2,19,26,27)(H,20,21,22,23);5-6H,2-4,7-12H2,1H3,(H2,19,25,26)(H,20,21,22,23);3-4H,2,5-10H2,1H3,(H2,17,23,24)(H,18,19,20,21);5-6H,2-4,7-10H2,1H3,(H2,17,23,24)(H,18,19,20,21);4-6H,1-3H3,(H2,12,17,18)(H,13,14,15) |
| InChIKey | LWHGWHSCAZRVAY-UHFFFAOYSA-N |
| XLogP | 11.22 |
| TPSA | 683.52 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2336.91 |
| LogP ≤ 5 | 11.22 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 37 |