C107H139ClN20O35S10 — CID 158338676
2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate (PubChem CID 158338676) has the molecular formula C107H139ClN20O35S10 and a molecular weight of 2621.52 g/mol. Its IUPAC name is 2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate.
| Compound Name | 2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate |
|---|---|
| PubChem CID | 158338676 |
| Molecular Formula | C107H139ClN20O35S10 |
| Molecular Weight | 2621.52 g/mol |
| Exact Mass | 2618.66 |
| IUPAC Name | 2-[2-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-[(5-cyano-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-4-nitro-N-propylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylanilino]ethyl methanesulfonate;2-[4-nitro-N-propyl-2-(4-pyridin-4-ylpiperazin-1-yl)sulfonylanilino]ethyl methanesulfonate |
| SMILES | CCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2ccncc2)CC1.CCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ccncc2)CC1.CCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2c(C#N)cccc2C1.CCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2c(Cl)cccc2C1.CCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCc2ccccc2C1 |
| InChI | InChI=1S/C22H31N5O7S2.C22H26N4O7S2.C21H26ClN3O7S2.C21H29N5O7S2.C21H27N3O7S2/c1-3-10-25(15-16-34-35(2,30)31)21-5-4-20(27(28)29)17-22(21)36(32,33)26-13-11-24(12-14-26)18-19-6-8-23-9-7-19;1-3-10-24(12-13-33-34(2,29)30)21-8-7-19(26(27)28)14-22(21)35(31,32)25-11-9-20-17(15-23)5-4-6-18(20)16-25;1-3-10-23(12-13-32-33(2,28)29)20-8-7-17(25(26)27)14-21(20)34(30,31)24-11-9-18-16(15-24)5-4-6-19(18)22;1-3-10-24(15-16-33-34(2,29)30)20-5-4-19(26(27)28)17-21(20)35(31,32)25-13-11-23(12-14-25)18-6-8-22-9-7-18;1-3-11-22(13-14-31-32(2,27)28)20-9-8-19(24(25)26)15-21(20)33(29,30)23-12-10-17-6-4-5-7-18(17)16-23/h4-9,17H,3,10-16,18H2,1-2H3;4-8,14H,3,9-13,16H2,1-2H3;4-8,14H,3,9-13,15H2,1-2H3;4-9,17H,3,10-16H2,1-2H3;4-9,15H,3,10-14,16H2,1-2H3 |
| InChIKey | GQWZJRBDSLYOJD-UHFFFAOYSA-N |
| XLogP | 11.51 |
| TPSA | 691.70 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 173 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2621.52 |
| LogP ≤ 5 | 11.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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