C137H158N14O41S12 — CID 158683179
4-[4-[2-(1-benzothiophene-2-carbonylamino)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-(1-benzothiophene-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylanilino]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide;molecular hydrogen (PubChem CID 158683179) has the molecular formula C137H158N14O41S12 and a molecular weight of 3041.63 g/mol. Its IUPAC name is 4-[4-[2-(1-benzothiophene-2-carbonylamino)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-(1-benzothiophene-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylanilino]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide;molecular hydrogen.
| Compound Name | 4-[4-[2-(1-benzothiophene-2-carbonylamino)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-(1-benzothiophene-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylanilino]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide;molecular hydrogen |
|---|---|
| PubChem CID | 158683179 |
| Molecular Formula | C137H158N14O41S12 |
| Molecular Weight | 3041.63 g/mol |
| Exact Mass | 3038.74 |
| IUPAC Name | 4-[4-[2-(1-benzothiophene-2-carbonylamino)ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-[2-(1-benzothiophene-2-carbonylamino)ethylsulfanyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylanilino]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenoxy]ethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1-benzofuran-2-carboxamide;N-[2-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonylphenyl]sulfanylethyl]-1,3-benzothiazole-2-carboxamide;molecular hydrogen |
| SMILES | O=C(NCCNc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1cc2ccccc2o1.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)c1cc2ccccc2s1.O=C(NCCSc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1cc2ccccc2o1.O=C(NCCSc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1cc2ccccc2s1.O=C(NCCSc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1)c1nc2ccccc2s1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C23H25N3O7S.C23H24N2O8S.2C23H24N2O7S2.C23H24N2O6S3.C22H23N3O6S3.7H2/c27-21(20-15-16-3-1-2-4-19(16)33-20)25-12-11-24-17-5-7-18(8-6-17)34(30,31)23(22(28)26-29)9-13-32-14-10-23;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;26-21(20-15-16-3-1-2-4-19(16)32-20)24-11-14-33-17-5-7-18(8-6-17)34(29,30)23(22(27)25-28)9-12-31-13-10-23;2*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;;;;;;;/h1-8,15,24,29H,9-14H2,(H,25,27)(H,26,28);4*1-8,15,28H,9-14H2,(H,24,26)(H,25,27);1-8,28H,9-14H2,(H,23,26)(H,25,27);7*1H |
| InChIKey | IFJZVCKOGFEHLF-UHFFFAOYSA-N |
| XLogP | 17.11 |
| TPSA | 813.60 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 49 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 204 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3041.63 |
| LogP ≤ 5 | 17.11 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 49 |
| 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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