C128H115Cl4F7N11O24S7+ — CID 158452762
N-[2-(benzenesulfonyl)-4-chlorophenyl]-4-propan-2-yloxybenzenesulfonamide;N-[5-chloro-3-(3-fluorobenzoyl)-2-pyridinyl]-4-propan-2-ylbenzenesulfonamide;N-[4-chloro-2-(1-hydroxypyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propyl-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 158452762) has the molecular formula C128H115Cl4F7N11O24S7+ and a molecular weight of 2690.65 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-4-chlorophenyl]-4-propan-2-yloxybenzenesulfonamide;N-[5-chloro-3-(3-fluorobenzoyl)-2-pyridinyl]-4-propan-2-ylbenzenesulfonamide;N-[4-chloro-2-(1-hydroxypyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propyl-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide.
| Compound Name | N-[2-(benzenesulfonyl)-4-chlorophenyl]-4-propan-2-yloxybenzenesulfonamide;N-[5-chloro-3-(3-fluorobenzoyl)-2-pyridinyl]-4-propan-2-ylbenzenesulfonamide;N-[4-chloro-2-(1-hydroxypyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propyl-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide |
|---|---|
| PubChem CID | 158452762 |
| Molecular Formula | C128H115Cl4F7N11O24S7+ |
| Molecular Weight | 2690.65 g/mol |
| Exact Mass | 2686.48 |
| IUPAC Name | N-[2-(benzenesulfonyl)-4-chlorophenyl]-4-propan-2-yloxybenzenesulfonamide;N-[5-chloro-3-(3-fluorobenzoyl)-2-pyridinyl]-4-propan-2-ylbenzenesulfonamide;N-[4-chloro-2-(1-hydroxypyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide;4-propan-2-yloxy-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide;4-propyl-N-[2-(pyridine-4-carbonyl)-4-(trifluoromethyl)phenyl]benzenesulfonamide |
| SMILES | CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+](O)cc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccncc2)cc1.CC(C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2S(=O)(=O)c2ccccc2)cc1.CC(C)c1ccc(S(=O)(=O)Nc2ncc(Cl)cc2C(=O)c2cccc(F)c2)cc1.CCCc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2C(=O)c2ccncc2)cc1 |
| InChI | InChI=1S/C22H19F3N2O4S.C22H19F3N2O3S.C21H18ClFN2O3S.C21H19ClN2O5S.C21H19ClN2O4S.C21H20ClNO5S2/c1-14(2)31-17-4-6-18(7-5-17)32(29,30)27-20-8-3-16(22(23,24)25)13-19(20)21(28)15-9-11-26-12-10-15;1-2-3-15-4-7-18(8-5-15)31(29,30)27-20-9-6-17(22(23,24)25)14-19(20)21(28)16-10-12-26-13-11-16;1-13(2)14-6-8-18(9-7-14)29(27,28)25-21-19(11-16(22)12-24-21)20(26)15-4-3-5-17(23)10-15;1-14(2)29-17-4-6-18(7-5-17)30(27,28)23-20-8-3-16(22)13-19(20)21(25)15-9-11-24(26)12-10-15;1-14(2)28-17-4-6-18(7-5-17)29(26,27)24-20-8-3-16(22)13-19(20)21(25)15-9-11-23-12-10-15;1-15(2)28-17-9-11-19(12-10-17)30(26,27)23-20-13-8-16(22)14-21(20)29(24,25)18-6-4-3-5-7-18/h3-14,27H,1-2H3;4-14,27H,2-3H2,1H3;3-13H,1-2H3,(H,24,25);3-14H,1-2H3,(H-,23,25,26);3-14,24H,1-2H3;3-15,23H,1-2H3/p+1 |
| InChIKey | HEEVIIFAIPTTLZ-UHFFFAOYSA-O |
| XLogP | 28.03 |
| TPSA | 509.10 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 181 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2690.65 |
| LogP ≤ 5 | 28.03 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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