C220H342N20O8S2 — CID 158688773
2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;N-(3-tert-butyl-2-methylphenyl)-N-ethyloxan-4-amine;N-(3-tert-butyl-2-methylphenyl)oxan-4-amine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(3-tert-butylphenyl)-N-ethyloxan-4-amine;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;2-(3-tert-butylphenyl)pyrrolidine;3-(3-tert-butylphenyl)pyrrolidine;2-tert-butylpyridine;3-tert-butylpyridine (PubChem CID 158688773) has the molecular formula C220H342N20O8S2 and a molecular weight of 3459.42 g/mol. Its IUPAC name is 2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;N-(3-tert-butyl-2-methylphenyl)-N-ethyloxan-4-amine;N-(3-tert-butyl-2-methylphenyl)oxan-4-amine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(3-tert-butylphenyl)-N-ethyloxan-4-amine;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;2-(3-tert-butylphenyl)pyrrolidine;3-(3-tert-butylphenyl)pyrrolidine;2-tert-butylpyridine;3-tert-butylpyridine.
| Compound Name | 2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;N-(3-tert-butyl-2-methylphenyl)-N-ethyloxan-4-amine;N-(3-tert-butyl-2-methylphenyl)oxan-4-amine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(3-tert-butylphenyl)-N-ethyloxan-4-amine;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;2-(3-tert-butylphenyl)pyrrolidine;3-(3-tert-butylphenyl)pyrrolidine;2-tert-butylpyridine;3-tert-butylpyridine |
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| PubChem CID | 158688773 |
| Molecular Formula | C220H342N20O8S2 |
| Molecular Weight | 3459.42 g/mol |
| Exact Mass | 3456.64 |
| IUPAC Name | 2-tert-butylbenzenesulfonamide;3-tert-butylbenzenesulfonamide;N-(3-tert-butyl-2-methylphenyl)-N-ethyloxan-4-amine;N-(3-tert-butyl-2-methylphenyl)oxan-4-amine;2-(3-tert-butylphenoxy)-N-methylethanamine;N-(3-tert-butylphenyl)-N-ethyloxan-4-amine;1-[(3-tert-butylphenyl)methyl]-4-methylpiperazine;1-[(3-tert-butylphenyl)methyl]piperazine;1-(3-tert-butylphenyl)-4-methylpiperazine;2-(3-tert-butylphenyl)-1-methylpyrrolidine;3-(3-tert-butylphenyl)-1-methylpyrrolidine;1-(3-tert-butylphenyl)piperazine;2-(3-tert-butylphenyl)pyrrolidine;3-(3-tert-butylphenyl)pyrrolidine;2-tert-butylpyridine;3-tert-butylpyridine |
| SMILES | CC(C)(C)c1cccc(C2CCCN2)c1.CC(C)(C)c1cccc(C2CCNC2)c1.CC(C)(C)c1cccc(CN2CCNCC2)c1.CC(C)(C)c1cccc(N2CCNCC2)c1.CC(C)(C)c1cccc(S(N)(=O)=O)c1.CC(C)(C)c1ccccc1S(N)(=O)=O.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CCN(c1cccc(C(C)(C)C)c1)C1CCOCC1.CCN(c1cccc(C(C)(C)C)c1C)C1CCOCC1.CN1CCC(c2cccc(C(C)(C)C)c2)C1.CN1CCCC1c1cccc(C(C)(C)C)c1.CN1CCN(Cc2cccc(C(C)(C)C)c2)CC1.CN1CCN(c2cccc(C(C)(C)C)c2)CC1.CNCCOc1cccc(C(C)(C)C)c1.Cc1c(NC2CCOCC2)cccc1C(C)(C)C |
| InChI | InChI=1S/C18H29NO.C17H27NO.C16H26N2.C16H25NO.2C15H24N2.2C15H23N.C14H22N2.2C14H21N.C13H21NO.2C10H15NO2S.2C9H13N/c1-6-19(15-10-12-20-13-11-15)17-9-7-8-16(14(17)2)18(3,4)5;1-5-18(15-9-11-19-12-10-15)16-8-6-7-14(13-16)17(2,3)4;1-16(2,3)15-7-5-6-14(12-15)13-18-10-8-17(4)9-11-18;1-12-14(16(2,3)4)6-5-7-15(12)17-13-8-10-18-11-9-13;1-15(2,3)13-6-5-7-14(12-13)17-10-8-16(4)9-11-17;1-15(2,3)14-6-4-5-13(11-14)12-17-9-7-16-8-10-17;1-15(2,3)13-8-5-7-12(11-13)14-9-6-10-16(14)4;1-15(2,3)14-7-5-6-12(10-14)13-8-9-16(4)11-13;1-14(2,3)12-5-4-6-13(11-12)16-9-7-15-8-10-16;1-14(2,3)12-7-4-6-11(10-12)13-8-5-9-15-13;1-14(2,3)13-6-4-5-11(9-13)12-7-8-15-10-12;1-13(2,3)11-6-5-7-12(10-11)15-9-8-14-4;1-10(2,3)8-5-4-6-9(7-8)14(11,12)13;1-10(2,3)8-6-4-5-7-9(8)14(11,12)13;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h7-9,15H,6,10-13H2,1-5H3;6-8,13,15H,5,9-12H2,1-4H3;5-7,12H,8-11,13H2,1-4H3;5-7,13,17H,8-11H2,1-4H3;5-7,12H,8-11H2,1-4H3;4-6,11,16H,7-10,12H2,1-3H3;5,7-8,11,14H,6,9-10H2,1-4H3;5-7,10,13H,8-9,11H2,1-4H3;4-6,11,15H,7-10H2,1-3H3;4,6-7,10,13,15H,5,8-9H2,1-3H3;4-6,9,12,15H,7-8,10H2,1-3H3;5-7,10,14H,8-9H2,1-4H3;2*4-7H,1-3H3,(H2,11,12,13);2*4-7H,1-3H3 |
| InChIKey | IGBPENZWMPLWRE-UHFFFAOYSA-N |
| XLogP | 46.65 |
| TPSA | 287.60 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 250 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3459.42 |
| LogP ≤ 5 | 46.65 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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