C126H191N13O8S3 — CID 160835965
2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol (PubChem CID 160835965) has the molecular formula C126H191N13O8S3 and a molecular weight of 2112.20 g/mol. Its IUPAC name is 2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol.
| Compound Name | 2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol |
|---|---|
| PubChem CID | 160835965 |
| Molecular Formula | C126H191N13O8S3 |
| Molecular Weight | 2112.20 g/mol |
| Exact Mass | 2110.41 |
| IUPAC Name | 2-tert-butyl-N-(cyclobutylmethyl)-N-methylbenzenesulfonamide;3-tert-butyl-N-[2-(3-methylimidazol-4-yl)ethyl]benzamide;2-tert-butyl-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide;4-(3-tert-butylphenyl)-1-methylimidazole;3-(2-tert-butylphenyl)-5-methylpiperidine;(2S)-2-(2-tert-butylphenyl)piperidine;(2R)-2-(2-tert-butylphenyl)piperidine;[4-(2-tert-butylphenyl)sulfonyl-1-methylpiperazin-2-yl]methanol |
| SMILES | CC(C)(C)c1ccccc1[C@@H]1CCCCN1.CC(C)(C)c1ccccc1[C@H]1CCCCN1.CC1CNCC(c2ccccc2C(C)(C)C)C1.CN(CC1CCC1)S(=O)(=O)c1ccccc1C(C)(C)C.CN1CCC(CN(C)S(=O)(=O)c2ccccc2C(C)(C)C)C1.CN1CCN(S(=O)(=O)c2ccccc2C(C)(C)C)CC1CO.Cn1cnc(-c2cccc(C(C)(C)C)c2)c1.Cn1cncc1CCNC(=O)c1cccc(C(C)(C)C)c1 |
| InChI | InChI=1S/C17H23N3O.C17H28N2O2S.C16H26N2O3S.C16H25NO2S.C16H25N.2C15H23N.C14H18N2/c1-17(2,3)14-7-5-6-13(10-14)16(21)19-9-8-15-11-18-12-20(15)4;1-17(2,3)15-8-6-7-9-16(15)22(20,21)19(5)13-14-10-11-18(4)12-14;1-16(2,3)14-7-5-6-8-15(14)22(20,21)18-10-9-17(4)13(11-18)12-19;1-16(2,3)14-10-5-6-11-15(14)20(18,19)17(4)12-13-8-7-9-13;1-12-9-13(11-17-10-12)14-7-5-6-8-15(14)16(2,3)4;2*1-15(2,3)13-9-5-4-8-12(13)14-10-6-7-11-16-14;1-14(2,3)12-7-5-6-11(8-12)13-9-16(4)10-15-13/h5-7,10-12H,8-9H2,1-4H3,(H,19,21);6-9,14H,10-13H2,1-5H3;5-8,13,19H,9-12H2,1-4H3;5-6,10-11,13H,7-9,12H2,1-4H3;5-8,12-13,17H,9-11H2,1-4H3;2*4-5,8-9,14,16H,6-7,10-11H2,1-3H3;5-10H,1-4H3/t;;;;;2*14-;/m.....10./s1 |
| InChIKey | SHKKMFUURSLIEM-FJDZNBCTSA-N |
| XLogP | 24.61 |
| TPSA | 239.68 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 150 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2112.20 |
| LogP ≤ 5 | 24.61 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 17 |