C112H98Cl5N17O17S5 — CID 158154179
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-hydroxypropylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methylpyrazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(3-methyl-1,2,4-triazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-pyrazol-1-ylethylsulfonyl)benzamide (PubChem CID 158154179) has the molecular formula C112H98Cl5N17O17S5 and a molecular weight of 2291.72 g/mol. Its IUPAC name is N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-hydroxypropylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methylpyrazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(3-methyl-1,2,4-triazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-pyrazol-1-ylethylsulfonyl)benzamide.
| Compound Name | N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-hydroxypropylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methylpyrazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(3-methyl-1,2,4-triazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-pyrazol-1-ylethylsulfonyl)benzamide |
|---|---|
| PubChem CID | 158154179 |
| Molecular Formula | C112H98Cl5N17O17S5 |
| Molecular Weight | 2291.72 g/mol |
| Exact Mass | 2287.44 |
| IUPAC Name | N-(4-chloro-3-pyridin-2-ylphenyl)-4-(3-hydroxypropylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(4-methylpyrazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-[2-(3-methyl-1,2,4-triazol-1-yl)ethylsulfonyl]benzamide;N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-pyrazol-1-ylethylsulfonyl)benzamide |
| SMILES | COCCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)cc1.Cc1cnn(CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cc2)c1.Cc1ncn(CCS(=O)(=O)c2ccc(C(=O)Nc3ccc(Cl)c(-c4ccccn4)c3)cc2)n1.O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(S(=O)(=O)CCCO)cc1.O=C(Nc1ccc(Cl)c(-c2ccccn2)c1)c1ccc(S(=O)(=O)CCn2cccn2)cc1 |
| InChI | InChI=1S/C24H21ClN4O3S.C23H20ClN5O3S.C23H19ClN4O3S.2C21H19ClN2O4S/c1-17-15-27-29(16-17)12-13-33(31,32)20-8-5-18(6-9-20)24(30)28-19-7-10-22(25)21(14-19)23-4-2-3-11-26-23;1-16-26-15-29(28-16)12-13-33(31,32)19-8-5-17(6-9-19)23(30)27-18-7-10-21(24)20(14-18)22-4-2-3-11-25-22;24-21-10-7-18(16-20(21)22-4-1-2-11-25-22)27-23(29)17-5-8-19(9-6-17)32(30,31)15-14-28-13-3-12-26-28;1-28-12-13-29(26,27)17-8-5-15(6-9-17)21(25)24-16-7-10-19(22)18(14-16)20-4-2-3-11-23-20;22-19-10-7-16(14-18(19)20-4-1-2-11-23-20)24-21(26)15-5-8-17(9-6-15)29(27,28)13-3-12-25/h2-11,14-16H,12-13H2,1H3,(H,28,30);2-11,14-15H,12-13H2,1H3,(H,27,30);1-13,16H,14-15H2,(H,27,29);2-11,14H,12-13H2,1H3,(H,24,25);1-2,4-11,14,25H,3,12-13H2,(H,24,26) |
| InChIKey | FVMBSEFMPOOZDR-UHFFFAOYSA-N |
| XLogP | 20.87 |
| TPSA | 476.46 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 156 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2291.72 |
| LogP ≤ 5 | 20.87 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 29 |