C139H153N19O45S8 — CID 157159059
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]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]furo[2,3-b]pyridine-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-methoxyfuro[2,3-b]pyridine-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-methylindole-2-carboxamide (PubChem CID 157159059) has the molecular formula C139H153N19O45S8 and a molecular weight of 3066.38 g/mol. Its IUPAC name is 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]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]furo[2,3-b]pyridine-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-methoxyfuro[2,3-b]pyridine-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-methylindole-2-carboxamide.
| Compound Name | 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]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]furo[2,3-b]pyridine-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-methoxyfuro[2,3-b]pyridine-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-methylindole-2-carboxamide |
|---|---|
| PubChem CID | 157159059 |
| Molecular Formula | C139H153N19O45S8 |
| Molecular Weight | 3066.38 g/mol |
| Exact Mass | 3063.80 |
| IUPAC Name | 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]-1,3-benzothiazole-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]furo[2,3-b]pyridine-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-methoxyfuro[2,3-b]pyridine-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-methylindole-2-carboxamide |
| SMILES | COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCCNC(=O)c3nc4ccccc4s3)cc2)CC1.COc1c(C(=O)NCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)oc2ncccc12.Cn1c(C(=O)NCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc2ccccc21.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)c1cc2cccnc2o1.O=C(NCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1nc2ccccc2s1 |
| InChI | InChI=1S/C25H30N4O7S2.C24H27N3O7S.C23H25N3O9S.C23H25N3O7S.C22H23N3O8S.C22H23N3O7S2/c1-35-17-15-29-13-10-25(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;1-27-20-5-3-2-4-17(20)16-21(27)22(28)25-12-15-34-18-6-8-19(9-7-18)35(31,32)24(23(29)26-30)10-13-33-14-11-24;1-32-18-17-3-2-10-25-21(17)35-19(18)20(27)24-11-14-34-15-4-6-16(7-5-15)36(30,31)23(22(28)26-29)8-12-33-13-9-23;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;26-19(18-14-15-2-1-9-24-20(15)33-18)23-10-13-32-16-3-5-17(6-4-16)34(29,30)22(21(27)25-28)7-11-31-12-8-22;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/h2-9,32H,10-17H2,1H3,(H,26,30)(H,28,31);2-9,16,30H,10-15H2,1H3,(H,25,28)(H,26,29);2-7,10,29H,8-9,11-14H2,1H3,(H,24,27)(H,26,28);1-8,15,25,29H,9-14H2,(H,24,27)(H,26,28);1-6,9,14,28H,7-8,10-13H2,(H,23,26)(H,25,27);1-8,28H,9-14H2,(H,23,26)(H,25,27) |
| InChIKey | AMDRZVUKLNGVIZ-UHFFFAOYSA-N |
| XLogP | 10.36 |
| TPSA | 897.21 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 52 |
| Heavy Atoms | 211 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3066.38 |
| LogP ≤ 5 | 10.36 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 53 |
| 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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