C227H321ClF2N14O20S5 — CID 158497321
2-chloro-4-propan-2-ylpyridine;cumene;N,N-dimethyl-4-propan-2-ylbenzenesulfonamide;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzenesulfonamide;methyl 4-propan-2-ylbenzoate;2-methyl-4-propan-2-ylpyridine;1-methylsulfonyl-3-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;3-propan-2-ylbenzoic acid;4-[3-(4-propan-2-ylphenoxy)propyl]morpholine;(3-propan-2-ylphenyl)methanol;4-propan-2-ylpyridin-2-amine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;(4-propan-2-yl-2-pyridinyl)methanol (PubChem CID 158497321) has the molecular formula C227H321ClF2N14O20S5 and a molecular weight of 3799.93 g/mol. Its IUPAC name is 2-chloro-4-propan-2-ylpyridine;cumene;N,N-dimethyl-4-propan-2-ylbenzenesulfonamide;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzenesulfonamide;methyl 4-propan-2-ylbenzoate;2-methyl-4-propan-2-ylpyridine;1-methylsulfonyl-3-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;3-propan-2-ylbenzoic acid;4-[3-(4-propan-2-ylphenoxy)propyl]morpholine;(3-propan-2-ylphenyl)methanol;4-propan-2-ylpyridin-2-amine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;(4-propan-2-yl-2-pyridinyl)methanol.
| Compound Name | 2-chloro-4-propan-2-ylpyridine;cumene;N,N-dimethyl-4-propan-2-ylbenzenesulfonamide;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzenesulfonamide;methyl 4-propan-2-ylbenzoate;2-methyl-4-propan-2-ylpyridine;1-methylsulfonyl-3-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;3-propan-2-ylbenzoic acid;4-[3-(4-propan-2-ylphenoxy)propyl]morpholine;(3-propan-2-ylphenyl)methanol;4-propan-2-ylpyridin-2-amine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;(4-propan-2-yl-2-pyridinyl)methanol |
|---|---|
| PubChem CID | 158497321 |
| Molecular Formula | C227H321ClF2N14O20S5 |
| Molecular Weight | 3799.93 g/mol |
| Exact Mass | 3796.28 |
| IUPAC Name | 2-chloro-4-propan-2-ylpyridine;cumene;N,N-dimethyl-4-propan-2-ylbenzenesulfonamide;N,N-dimethyl-1-(3-propan-2-ylphenyl)methanamine;N,N-dimethyl-5-propan-2-ylpyridin-2-amine;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-(methoxymethyl)-3-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;N-methyl-4-propan-2-ylbenzenesulfonamide;methyl 4-propan-2-ylbenzoate;2-methyl-4-propan-2-ylpyridine;1-methylsulfonyl-3-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzenesulfonamide;3-propan-2-ylbenzoic acid;4-[3-(4-propan-2-ylphenoxy)propyl]morpholine;(3-propan-2-ylphenyl)methanol;4-propan-2-ylpyridin-2-amine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;(4-propan-2-yl-2-pyridinyl)methanol |
| SMILES | CC(C)c1ccc(F)cc1.CC(C)c1ccc(N(C)C)nc1.CC(C)c1ccc(OCCCN2CCOCC2)cc1.CC(C)c1ccc(S(=O)(=O)N(C)C)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1ccc(S(N)(=O)=O)cc1.CC(C)c1cccc(C(=O)O)c1.CC(C)c1cccc(CN(C)C)c1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(F)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccnc(CO)c1.CC(C)c1ccnc(Cl)c1.CC(C)c1ccnc(N)c1.CC(C)c1ccncc1.CNS(=O)(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)C)cc1.COCc1cccc(C(C)C)c1.COc1ccc(C(C)C)cc1.Cc1cc(C(C)C)ccn1.Cc1cccc(C(C)C)c1 |
| InChI | InChI=1S/C16H25NO2.C12H19N.C11H17NO2S.C11H14O2.C11H16O.C10H16N2.C10H15NO2S.2C10H14O2S.C10H12O2.2C10H14O.C10H14.2C9H11F.C9H13NO2S.C9H13NO.C9H13N.C9H12.C8H10ClN.C8H12N2.2C8H11N/c1-14(2)15-4-6-16(7-5-15)19-11-3-8-17-9-12-18-13-10-17;1-10(2)12-7-5-6-11(8-12)9-13(3)4;1-9(2)10-5-7-11(8-6-10)15(13,14)12(3)4;1-8(2)9-4-6-10(7-5-9)11(12)13-3;1-9(2)11-6-4-5-10(7-11)8-12-3;1-8(2)9-5-6-10(11-7-9)12(3)4;1-8(2)9-4-6-10(7-5-9)14(12,13)11-3;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-7(2)8-4-3-5-9(6-8)10(11)12;1-8(2)9-4-6-10(11-3)7-5-9;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-3-5-9(6-4-8)13(10,11)12;1-7(2)8-3-4-10-9(5-8)6-11;1-7(2)9-4-5-10-8(3)6-9;1-8(2)9-6-4-3-5-7-9;2*1-6(2)7-3-4-10-8(9)5-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8/h4-7,14H,3,8-13H2,1-2H3;5-8,10H,9H2,1-4H3;5-9H,1-4H3;4-8H,1-3H3;4-7,9H,8H2,1-3H3;5-8H,1-4H3;4-8,11H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;2*3-7H,1-2H3;3-7H,1-2H3,(H2,10,11,12);3-5,7,11H,6H2,1-2H3;4-7H,1-3H3;3-8H,1-2H3;3-6H,1-2H3;3-6H,1-2H3,(H2,9,10);2*3-7H,1-2H3 |
| InChIKey | HJLLGSZDTWXFNS-UHFFFAOYSA-N |
| XLogP | 55.99 |
| TPSA | 478.94 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 269 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3799.93 |
| LogP ≤ 5 | 55.99 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|