C143H159N17O45S9 — CID 161059847
4-[4-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)-1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1H-indole-3-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-3-methoxy-1-benzofuran-2-carboxamide (PubChem CID 161059847) has the molecular formula C143H159N17O45S9 and a molecular weight of 3124.52 g/mol. Its IUPAC name is 4-[4-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)-1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1H-indole-3-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-3-methoxy-1-benzofuran-2-carboxamide.
| Compound Name | 4-[4-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)-1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1H-indole-3-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-3-methoxy-1-benzofuran-2-carboxamide |
|---|---|
| PubChem CID | 161059847 |
| Molecular Formula | C143H159N17O45S9 |
| Molecular Weight | 3124.52 g/mol |
| Exact Mass | 3121.82 |
| IUPAC Name | 4-[4-[2-(1-benzofuran-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)-1-(2-methoxyethyl)piperidin-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1H-indole-3-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-3-methoxy-1-benzofuran-2-carboxamide |
| SMILES | COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCNC(=O)c3nc4ccccc4s3)cc2)CC1.COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(SCCNC(=O)c3cc4ccccc4o3)cc2)CC1.COc1c(C(=O)NCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)oc2ccccc12.O=C(NCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1c[nH]c2ccccc12.O=C(NCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1cc2ccccc2o1.O=C(NCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1nc2ccccc2s1 |
| InChI | InChI=1S/C26H31N3O7S2.C25H30N4O7S2.C24H26N2O9S.C23H25N3O7S.C23H24N2O8S.C22H23N3O7S2/c1-35-16-15-29-13-10-26(11-14-29,25(31)28-32)38(33,34)21-8-6-20(7-9-21)37-17-12-27-24(30)23-18-19-4-2-3-5-22(19)36-23;1-35-17-15-29-13-10-25(11-14-29,24(31)28-32)38(33,34)19-8-6-18(7-9-19)36-16-12-26-22(30)23-27-20-4-2-3-5-21(20)37-23;1-32-20-18-4-2-3-5-19(18)35-21(20)22(27)25-12-15-34-16-6-8-17(9-7-16)36(30,31)24(23(28)26-29)10-13-33-14-11-24;27-21(19-15-25-20-4-2-1-3-18(19)20)24-11-14-33-16-5-7-17(8-6-16)34(30,31)23(22(28)26-29)9-12-32-13-10-23;26-21(20-15-16-3-1-2-4-19(16)33-20)24-11-14-32-17-5-7-18(8-6-17)34(29,30)23(22(27)25-28)9-12-31-13-10-23;26-19(20-24-17-3-1-2-4-18(17)33-20)23-11-14-32-15-5-7-16(8-6-15)34(29,30)22(21(27)25-28)9-12-31-13-10-22/h2-9,18,32H,10-17H2,1H3,(H,27,30)(H,28,31);2-9,32H,10-17H2,1H3,(H,26,30)(H,28,31);2-9,29H,10-15H2,1H3,(H,25,27)(H,26,28);1-8,15,25,29H,9-14H2,(H,24,27)(H,26,28);1-8,15,28H,9-14H2,(H,24,26)(H,25,27);1-8,28H,9-14H2,(H,23,26)(H,25,27) |
| InChIKey | UDGHCDDWQDJQGX-UHFFFAOYSA-N |
| XLogP | 12.47 |
| TPSA | 873.65 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 52 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 214 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3124.52 |
| LogP ≤ 5 | 12.47 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 52 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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