C99H130F18N46O14S7 — CID 161325436
3-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(4-aminobutyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-[3-(aminomethyl)azetidin-1-yl]piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;2,2-dimethyl-N-[[1-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide;3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 161325436) has the molecular formula C99H130F18N46O14S7 and a molecular weight of 2754.87 g/mol. Its IUPAC name is 3-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(4-aminobutyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-[3-(aminomethyl)azetidin-1-yl]piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;2,2-dimethyl-N-[[1-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide;3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
| Compound Name | 3-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(4-aminobutyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-[3-(aminomethyl)azetidin-1-yl]piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;2,2-dimethyl-N-[[1-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide;3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide |
|---|---|
| PubChem CID | 161325436 |
| Molecular Formula | C99H130F18N46O14S7 |
| Molecular Weight | 2754.87 g/mol |
| Exact Mass | 2752.86 |
| IUPAC Name | 3-(4-amino-8-azaspiro[4.5]decan-8-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(4-aminobutyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-[3-(aminomethyl)azetidin-1-yl]piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-[4-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;2,2-dimethyl-N-[[1-[3-sulfamoyl-2-(2H-tetrazol-5-yl)-4-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]propanamide;3-[4-(3-hydroxypropyl)piperazin-1-yl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide |
| SMILES | CC(C)(C)C(=O)NCC1CCN(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.NC1CCCC12CCN(c1ccc(C(F)(F)F)c(S(N)(=O)=O)c1-c1nn[nH]n1)CC2.NCC1CN(C2CCN(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)C1.NCCCCN1CCN(c2ccc(C(F)(F)F)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.NS(=O)(=O)c1c(C(F)(F)F)ccc(N2CCN(CCCO)CC2)c1-c1nn[nH]n1.Nc1nnc(C2CCN(c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)CC2)s1 |
| InChI | InChI=1S/C19H26F3N7O3S.C17H23F3N8O2S.C17H22F3N7O2S.C16H23F3N8O2S.C15H16F3N9O2S2.C15H20F3N7O3S/c1-18(2,3)17(30)24-10-11-6-8-29(9-7-11)13-5-4-12(19(20,21)22)15(33(23,31)32)14(13)16-25-27-28-26-16;18-17(19,20)12-1-2-13(14(15(12)31(22,29)30)16-23-25-26-24-16)27-5-3-11(4-6-27)28-8-10(7-21)9-28;18-17(19,20)10-3-4-11(13(14(10)30(22,28)29)15-23-25-26-24-15)27-8-6-16(7-9-27)5-1-2-12(16)21;17-16(18,19)11-3-4-12(27-9-7-26(8-10-27)6-2-1-5-20)13(14(11)30(21,28)29)15-22-24-25-23-15;16-15(17,18)8-1-2-9(10(11(8)31(20,28)29)12-21-25-26-22-12)27-5-3-7(4-6-27)13-23-24-14(19)30-13;16-15(17,18)10-2-3-11(25-7-5-24(6-8-25)4-1-9-26)12(13(10)29(19,27)28)14-20-22-23-21-14/h4-5,11H,6-10H2,1-3H3,(H,24,30)(H2,23,31,32)(H,25,26,27,28);1-2,10-11H,3-9,21H2,(H2,22,29,30)(H,23,24,25,26);3-4,12H,1-2,5-9,21H2,(H2,22,28,29)(H,23,24,25,26);3-4H,1-2,5-10,20H2,(H2,21,28,29)(H,22,23,24,25);1-2,7H,3-6H2,(H2,19,24)(H2,20,28,29)(H,21,22,25,26);2-3,26H,1,4-9H2,(H2,19,27,28)(H,20,21,22,23) |
| InChIKey | VKRXSOFYJZGCEX-UHFFFAOYSA-N |
| XLogP | 5.72 |
| TPSA | 896.07 Ų |
| H-Bond Donors | 18 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 184 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2754.87 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 18 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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