C168H257FN20O20S8 — CID 159150222
2-tert-butyl-6-fluoro-1H-benzimidazole;2-tert-butyl-1-methylbenzimidazole;3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;4-(2-tert-butylphenyl)sulfonyl-1,2-dimethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-methylpyrrolidine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol;[1-(2-tert-butylphenyl)sulfonylpiperidin-3-yl]methanol (PubChem CID 159150222) has the molecular formula C168H257FN20O20S8 and a molecular weight of 3152.56 g/mol. Its IUPAC name is 2-tert-butyl-6-fluoro-1H-benzimidazole;2-tert-butyl-1-methylbenzimidazole;3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;4-(2-tert-butylphenyl)sulfonyl-1,2-dimethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-methylpyrrolidine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol;[1-(2-tert-butylphenyl)sulfonylpiperidin-3-yl]methanol.
| Compound Name | 2-tert-butyl-6-fluoro-1H-benzimidazole;2-tert-butyl-1-methylbenzimidazole;3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;4-(2-tert-butylphenyl)sulfonyl-1,2-dimethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-methylpyrrolidine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol;[1-(2-tert-butylphenyl)sulfonylpiperidin-3-yl]methanol |
|---|---|
| PubChem CID | 159150222 |
| Molecular Formula | C168H257FN20O20S8 |
| Molecular Weight | 3152.56 g/mol |
| Exact Mass | 3149.75 |
| IUPAC Name | 2-tert-butyl-6-fluoro-1H-benzimidazole;2-tert-butyl-1-methylbenzimidazole;3-tert-butyl-N-[2-(1-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2-tert-butyl-N-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;1-(2-tert-butylphenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol;4-(2-tert-butylphenyl)sulfonyl-1,2-dimethylpiperazine;1-(2-tert-butylphenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine;1-(2-tert-butylphenyl)sulfonyl-3-methylpyrrolidine;1-(2-tert-butylphenyl)sulfonyl-4-methylpyrrolidin-3-ol;[1-(2-tert-butylphenyl)sulfonylpiperidin-3-yl]methanol |
| SMILES | CC(C)(C)c1ccccc1S(=O)(=O)N1CCCC(CO)C1.CC(C)(C)c1nc2ccc(F)cc2[nH]1.CC1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)C1.CC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CC1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CCN1C.CN(C)C1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN(C)C1CN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1O.CN(CC1CCNC1)S(=O)(=O)c1ccccc1C(C)(C)C.CN(CCN1CCCCC1)S(=O)(=O)c1ccccc1C(C)(C)C.Cn1c(C(C)(C)C)nc2ccccc21.Cn1cnc(CCNC(=O)c2cccc(C(C)(C)C)c2)c1 |
| InChI | InChI=1S/C18H30N2O2S.C17H23N3O.C16H26N2O3S.3C16H26N2O2S.C16H25NO3S.C15H23NO3S.C15H23NO2S.C12H16N2.C11H13FN2/c1-18(2,3)16-10-6-7-11-17(16)23(21,22)19(4)14-15-20-12-8-5-9-13-20;1-17(2,3)14-7-5-6-13(10-14)16(21)18-9-8-15-11-20(4)12-19-15;1-16(2,3)12-8-6-7-9-15(12)22(20,21)18-10-13(17(4)5)14(19)11-18;1-16(2,3)14-8-6-7-9-15(14)21(19,20)18-11-10-13(12-18)17(4)5;1-13-12-18(11-10-17(13)5)21(19,20)15-9-7-6-8-14(15)16(2,3)4;1-16(2,3)14-7-5-6-8-15(14)21(19,20)18(4)12-13-9-10-17-11-13;1-16(2,3)14-8-4-5-9-15(14)21(19,20)17-10-6-7-13(11-17)12-18;1-11-9-16(10-13(11)17)20(18,19)14-8-6-5-7-12(14)15(2,3)4;1-12-9-10-16(11-12)19(17,18)14-8-6-5-7-13(14)15(2,3)4;1-12(2,3)11-13-9-7-5-6-8-10(9)14(11)4;1-11(2,3)10-13-8-5-4-7(12)6-9(8)14-10/h6-7,10-11H,5,8-9,12-15H2,1-4H3;5-7,10-12H,8-9H2,1-4H3,(H,18,21);6-9,13-14,19H,10-11H2,1-5H3;2*6-9,13H,10-12H2,1-5H3;5-8,13,17H,9-12H2,1-4H3;4-5,8-9,13,18H,6-7,10-12H2,1-3H3;5-8,11,13,17H,9-10H2,1-4H3;5-8,12H,9-11H2,1-4H3;5-8H,1-4H3;4-6H,1-3H3,(H,13,14) |
| InChIKey | KJEKERYAXXIZJX-UHFFFAOYSA-N |
| XLogP | 27.14 |
| TPSA | 478.14 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 217 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3152.56 |
| LogP ≤ 5 | 27.14 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |