C112H127Cl5F6N8O25S6 — CID 167555958
N-[2-[5-(4-aminophenyl)-3-chloro-2-fluorophenyl]-2-oxoethyl]oxane-4-sulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide;3-[3-[2-(cyclohexylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide (PubChem CID 167555958) has the molecular formula C112H127Cl5F6N8O25S6 and a molecular weight of 2468.93 g/mol. Its IUPAC name is N-[2-[5-(4-aminophenyl)-3-chloro-2-fluorophenyl]-2-oxoethyl]oxane-4-sulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide;3-[3-[2-(cyclohexylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide.
| Compound Name | N-[2-[5-(4-aminophenyl)-3-chloro-2-fluorophenyl]-2-oxoethyl]oxane-4-sulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide;3-[3-[2-(cyclohexylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide |
|---|---|
| PubChem CID | 167555958 |
| Molecular Formula | C112H127Cl5F6N8O25S6 |
| Molecular Weight | 2468.93 g/mol |
| Exact Mass | 2464.56 |
| IUPAC Name | N-[2-[5-(4-aminophenyl)-3-chloro-2-fluorophenyl]-2-oxoethyl]oxane-4-sulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(hydroxymethyl)phenyl]-2-oxoethyl]-1-cyclohexylmethanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]cyclohexanesulfonamide;N-[2-[3-chloro-2-fluoro-5-(4-hydroxyphenyl)phenyl]-2-oxoethyl]oxane-4-sulfonamide;3-[3-[2-(cyclohexylsulfonylamino)acetyl]-4-fluoro-5-methylphenyl]-N-methylbenzamide |
| SMILES | CNC(=O)c1cccc(-c2cc(C)c(F)c(C(=O)CNS(=O)(=O)C3CCCCC3)c2)c1.Nc1ccc(-c2cc(Cl)c(F)c(C(=O)CNS(=O)(=O)C3CCOCC3)c2)cc1.O=C(CNS(=O)(=O)C1CCCCC1)c1cc(-c2ccc(O)cc2)cc(Cl)c1F.O=C(CNS(=O)(=O)C1CCCCC1)c1cc(CO)cc(Cl)c1F.O=C(CNS(=O)(=O)C1CCOCC1)c1cc(-c2ccc(O)cc2)cc(Cl)c1F.O=C(CNS(=O)(=O)CC1CCCCC1)c1cc(CO)cc(Cl)c1F |
| InChI | InChI=1S/C23H27FN2O4S.C20H21ClFNO4S.C19H20ClFN2O4S.C19H19ClFNO5S.C16H21ClFNO4S.C15H19ClFNO4S/c1-15-11-18(16-7-6-8-17(12-16)23(28)25-2)13-20(22(15)24)21(27)14-26-31(29,30)19-9-4-3-5-10-19;21-18-11-14(13-6-8-15(24)9-7-13)10-17(20(18)22)19(25)12-23-28(26,27)16-4-2-1-3-5-16;20-17-10-13(12-1-3-14(22)4-2-12)9-16(19(17)21)18(24)11-23-28(25,26)15-5-7-27-8-6-15;20-17-10-13(12-1-3-14(23)4-2-12)9-16(19(17)21)18(24)11-22-28(25,26)15-5-7-27-8-6-15;17-14-7-12(9-20)6-13(16(14)18)15(21)8-19-24(22,23)10-11-4-2-1-3-5-11;16-13-7-10(9-19)6-12(15(13)17)14(20)8-18-23(21,22)11-4-2-1-3-5-11/h6-8,11-13,19,26H,3-5,9-10,14H2,1-2H3,(H,25,28);6-11,16,23-24H,1-5,12H2;1-4,9-10,15,23H,5-8,11,22H2;1-4,9-10,15,22-23H,5-8,11H2;6-7,11,19-20H,1-5,8-10H2;6-7,11,18-19H,1-5,8-9H2 |
| InChIKey | DACKDFIWBCLSQB-UHFFFAOYSA-N |
| XLogP | 19.08 |
| TPSA | 533.94 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2468.93 |
| LogP ≤ 5 | 19.08 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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