C142H172N18O16S3 — CID 158597250
N-[1-(1-adamantyl)-6-(hydroxymethyl)-3H-indol-2-ylidene]-3-(prop-2-enylsulfamoyl)benzamide;N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;N-[6-ethyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-hydroxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;sulfur dioxide (PubChem CID 158597250) has the molecular formula C142H172N18O16S3 and a molecular weight of 2483.25 g/mol. Its IUPAC name is N-[1-(1-adamantyl)-6-(hydroxymethyl)-3H-indol-2-ylidene]-3-(prop-2-enylsulfamoyl)benzamide;N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;N-[6-ethyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-hydroxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;sulfur dioxide.
| Compound Name | N-[1-(1-adamantyl)-6-(hydroxymethyl)-3H-indol-2-ylidene]-3-(prop-2-enylsulfamoyl)benzamide;N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;N-[6-ethyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-hydroxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;sulfur dioxide |
|---|---|
| PubChem CID | 158597250 |
| Molecular Formula | C142H172N18O16S3 |
| Molecular Weight | 2483.25 g/mol |
| Exact Mass | 2481.24 |
| IUPAC Name | N-[1-(1-adamantyl)-6-(hydroxymethyl)-3H-indol-2-ylidene]-3-(prop-2-enylsulfamoyl)benzamide;N-[1-(1-adamantyl)-6-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(prop-2-enylsulfamoyl)benzamide;N-[6-ethyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;N-[6-hydroxy-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]-4-methylbenzamide;4-methyl-N-[6-methyl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;sulfur dioxide |
| SMILES | C=CCNS(=O)(=O)c1cccc(C(=O)/N=C2\Cc3ccc(CO)cc3N2C23CC4CC(CC(C4)C2)C3)c1.C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(CN4CCCCC4)cc3n2C23CC4CC(CC(C4)C2)C3)c1.CCc1ccc2c(c1)N(C1CCC(C(=O)NC(C)C)CC1)/C(=N/C(=O)c1ccc(C)cc1)C2.Cc1ccc(C(=O)/N=C2\Cc3ccc(O)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.Cc1ccc(C(=O)/N=C2\Cc3cnc(C)cc3N2C2CCC(C(=O)NC(C)C)CC2)cc1.O=S=O |
| InChI | InChI=1S/C33H41N5O3S.C29H33N3O4S.C28H35N3O2.C26H32N4O2.C26H31N3O3.O2S/c1-2-11-34-42(40,41)28-8-6-7-27(18-28)31(39)36-32-35-29-10-9-23(22-37-12-4-3-5-13-37)17-30(29)38(32)33-19-24-14-25(20-33)16-26(15-24)21-33;1-2-8-30-37(35,36)25-5-3-4-24(13-25)28(34)31-27-14-23-7-6-19(18-33)12-26(23)32(27)29-15-20-9-21(16-29)11-22(10-20)17-29;1-5-20-8-11-23-17-26(30-28(33)21-9-6-19(4)7-10-21)31(25(23)16-20)24-14-12-22(13-15-24)27(32)29-18(2)3;1-16(2)28-25(31)20-9-11-22(12-10-20)30-23-13-18(4)27-15-21(23)14-24(30)29-26(32)19-7-5-17(3)6-8-19;1-16(2)27-25(31)19-8-11-21(12-9-19)29-23-15-22(30)13-10-20(23)14-24(29)28-26(32)18-6-4-17(3)5-7-18;1-3-2/h2,6-10,17-18,24-26,34H,1,3-5,11-16,19-22H2,(H,35,36,39);2-7,12-13,20-22,30,33H,1,8-11,14-18H2;6-11,16,18,22,24H,5,12-15,17H2,1-4H3,(H,29,32);5-8,13,15-16,20,22H,9-12,14H2,1-4H3,(H,28,31);4-7,10,13,15-16,19,21,30H,8-9,11-12,14H2,1-3H3,(H,27,31);/b;31-27+;30-26+;29-24+;28-24+; |
| InChIKey | HVEMRDDRCNSHKU-DPWCYCNBSA-N |
| XLogP | 23.22 |
| TPSA | 447.97 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2483.25 |
| LogP ≤ 5 | 23.22 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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