C226H286Cl5N19O44S9 — CID 54207627
4-chloro-N-[2-chloro-5-[[2-chloro-5-(hexadecylsulfamoyl)phenyl]sulfamoyl]phenyl]-1-hydroxynaphthalene-2-carboxamide;1-N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]-4-N-methylsulfonylbenzene-1,4-dicarboxamide;4-chloro-N-[4-(dodecylsulfonylsulfamoyl)phenyl]-5-formyl-1-hydroxynaphthalene-2-carboxamide;1-N,3-N-didodecyl-5-[4-[(2-hydroxy-4-methylphenyl)carbamoylamino]benzoyl]sulfinamoyloxybenzene-1,3-dicarboxamide;[3-[[4-[(4-dodecylphenoxy)sulfinylcarbamoyl]phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] methyl carbonate;N-[4-[2-formyl-4-(2-methylpropanoylamino)phenoxy]-8-(hexadecylsulfonylamino)-1-hydroxynaphthalen-2-yl]-3-(methoxysulfinylamino)benzamide (PubChem CID 54207627) has the molecular formula C226H286Cl5N19O44S9 and a molecular weight of 4438.73 g/mol. Its IUPAC name is 4-chloro-N-[2-chloro-5-[[2-chloro-5-(hexadecylsulfamoyl)phenyl]sulfamoyl]phenyl]-1-hydroxynaphthalene-2-carboxamide;1-N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]-4-N-methylsulfonylbenzene-1,4-dicarboxamide;4-chloro-N-[4-(dodecylsulfonylsulfamoyl)phenyl]-5-formyl-1-hydroxynaphthalene-2-carboxamide;1-N,3-N-didodecyl-5-[4-[(2-hydroxy-4-methylphenyl)carbamoylamino]benzoyl]sulfinamoyloxybenzene-1,3-dicarboxamide;[3-[[4-[(4-dodecylphenoxy)sulfinylcarbamoyl]phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] methyl carbonate;N-[4-[2-formyl-4-(2-methylpropanoylamino)phenoxy]-8-(hexadecylsulfonylamino)-1-hydroxynaphthalen-2-yl]-3-(methoxysulfinylamino)benzamide.
| Compound Name | 4-chloro-N-[2-chloro-5-[[2-chloro-5-(hexadecylsulfamoyl)phenyl]sulfamoyl]phenyl]-1-hydroxynaphthalene-2-carboxamide;1-N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]-4-N-methylsulfonylbenzene-1,4-dicarboxamide;4-chloro-N-[4-(dodecylsulfonylsulfamoyl)phenyl]-5-formyl-1-hydroxynaphthalene-2-carboxamide;1-N,3-N-didodecyl-5-[4-[(2-hydroxy-4-methylphenyl)carbamoylamino]benzoyl]sulfinamoyloxybenzene-1,3-dicarboxamide;[3-[[4-[(4-dodecylphenoxy)sulfinylcarbamoyl]phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] methyl carbonate;N-[4-[2-formyl-4-(2-methylpropanoylamino)phenoxy]-8-(hexadecylsulfonylamino)-1-hydroxynaphthalen-2-yl]-3-(methoxysulfinylamino)benzamide |
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| PubChem CID | 54207627 |
| Molecular Formula | C226H286Cl5N19O44S9 |
| Molecular Weight | 4438.73 g/mol |
| Exact Mass | 4432.67 |
| IUPAC Name | 4-chloro-N-[2-chloro-5-[[2-chloro-5-(hexadecylsulfamoyl)phenyl]sulfamoyl]phenyl]-1-hydroxynaphthalene-2-carboxamide;1-N-[5-chloro-4-[2-(2,4-dimethylphenoxy)butanoylamino]-2-hydroxyphenyl]-4-N-methylsulfonylbenzene-1,4-dicarboxamide;4-chloro-N-[4-(dodecylsulfonylsulfamoyl)phenyl]-5-formyl-1-hydroxynaphthalene-2-carboxamide;1-N,3-N-didodecyl-5-[4-[(2-hydroxy-4-methylphenyl)carbamoylamino]benzoyl]sulfinamoyloxybenzene-1,3-dicarboxamide;[3-[[4-[(4-dodecylphenoxy)sulfinylcarbamoyl]phenyl]carbamoyl]-4-hydroxynaphthalen-1-yl] methyl carbonate;N-[4-[2-formyl-4-(2-methylpropanoylamino)phenoxy]-8-(hexadecylsulfonylamino)-1-hydroxynaphthalen-2-yl]-3-(methoxysulfinylamino)benzamide |
| SMILES | CCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(O)c(NC(=O)c2ccc(C(=O)NS(C)(=O)=O)cc2)cc1Cl.CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3cc(Cl)c4ccccc4c3O)c2)c1.CCCCCCCCCCCCCCCCS(=O)(=O)Nc1cccc2c(Oc3ccc(NC(=O)C(C)C)cc3C=O)cc(NC(=O)c3cccc(NS(=O)OC)c3)c(O)c12.CCCCCCCCCCCCNC(=O)c1cc(OS(=O)NC(=O)c2ccc(NC(=O)Nc3ccc(C)cc3O)cc2)cc(C(=O)NCCCCCCCCCCCC)c1.CCCCCCCCCCCCS(=O)(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(Cl)c3c(C=O)cccc3c2O)cc1.CCCCCCCCCCCCc1ccc(OS(=O)NC(=O)c2ccc(NC(=O)c3cc(OC(=O)OC)c4ccccc4c3O)cc2)cc1 |
| InChI | InChI=1S/C47H69N5O7S.C45H60N4O9S2.C39H48Cl3N3O6S2.C38H44N2O8S.C30H37ClN2O7S2.C27H28ClN3O7S/c1-4-6-8-10-12-14-16-18-20-22-30-48-44(54)38-33-39(45(55)49-31-23-21-19-17-15-13-11-9-7-5-2)35-41(34-38)59-60(58)52-46(56)37-25-27-40(28-26-37)50-47(57)51-42-29-24-36(3)32-43(42)53;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-60(55,56)49-38-24-20-23-37-41(58-40-26-25-35(29-34(40)31-50)46-44(52)32(2)3)30-39(43(51)42(37)38)47-45(53)33-21-19-22-36(28-33)48-59(54)57-4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-43-52(48,49)28-20-23-34(41)37(26-28)45-53(50,51)29-21-22-33(40)36(25-29)44-39(47)32-27-35(42)30-18-15-16-19-31(30)38(32)46;1-3-4-5-6-7-8-9-10-11-12-15-27-18-24-30(25-19-27)48-49(45)40-36(42)28-20-22-29(23-21-28)39-37(43)33-26-34(47-38(44)46-2)31-16-13-14-17-32(31)35(33)41;1-2-3-4-5-6-7-8-9-10-11-19-41(37,38)33-42(39,40)24-17-15-23(16-18-24)32-30(36)26-20-27(31)28-22(21-34)13-12-14-25(28)29(26)35;1-5-23(38-24-11-6-15(2)12-16(24)3)27(35)29-20-14-22(32)21(13-19(20)28)30-25(33)17-7-9-18(10-8-17)26(34)31-39(4,36)37/h24-29,32-35,53H,4-23,30-31H2,1-3H3,(H,48,54)(H,49,55)(H,52,56)(H2,50,51,57);19-26,28-32,48-49,51H,5-18,27H2,1-4H3,(H,46,52)(H,47,53);15-16,18-23,25-27,43,45-46H,2-14,17,24H2,1H3,(H,44,47);13-14,16-26,41H,3-12,15H2,1-2H3,(H,39,43)(H,40,42);12-18,20-21,33,35H,2-11,19H2,1H3,(H,32,36);6-14,23,32H,5H2,1-4H3,(H,29,35)(H,30,33)(H,31,34) |
| InChIKey | PTQVBCDAGHJGCW-UHFFFAOYSA-N |
| XLogP | 53.20 |
| TPSA | 943.73 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 123 |
| Heavy Atoms | 303 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4438.73 |
| LogP ≤ 5 | 53.20 |
| H-Bond Donors ≤ 5 | 25 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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