C129H213F4N17O19S10-2 — CID 157320025
N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-3,4,5-trimethoxyaniline;N-[4-[(1-benzothiophen-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide;N-[2-[(4-butylanilino)methyl]cyclohexyl]propane-2-sulfonamide;N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide;4-[[(2-methylphenyl)methylamino]methyl]cyclohexan-1-amine;2-methylpropane-2-thiol;bis(propane-2-sulfinate);4-[2-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]ethyl]benzenesulfonamide;dihydrate (PubChem CID 157320025) has the molecular formula C129H213F4N17O19S10-2 and a molecular weight of 2702.88 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-3,4,5-trimethoxyaniline;N-[4-[(1-benzothiophen-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide;N-[2-[(4-butylanilino)methyl]cyclohexyl]propane-2-sulfonamide;N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide;4-[[(2-methylphenyl)methylamino]methyl]cyclohexan-1-amine;2-methylpropane-2-thiol;bis(propane-2-sulfinate);4-[2-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]ethyl]benzenesulfonamide;dihydrate.
| Compound Name | N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-3,4,5-trimethoxyaniline;N-[4-[(1-benzothiophen-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide;N-[2-[(4-butylanilino)methyl]cyclohexyl]propane-2-sulfonamide;N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide;4-[[(2-methylphenyl)methylamino]methyl]cyclohexan-1-amine;2-methylpropane-2-thiol;bis(propane-2-sulfinate);4-[2-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]ethyl]benzenesulfonamide;dihydrate |
|---|---|
| PubChem CID | 157320025 |
| Molecular Formula | C129H213F4N17O19S10-2 |
| Molecular Weight | 2702.88 g/mol |
| Exact Mass | 2700.34 |
| IUPAC Name | N-[(4-aminocyclohexyl)methyl]-4-(trifluoromethyl)aniline;N-[(4-aminocyclohexyl)methyl]-3,4,5-trimethoxyaniline;N-[4-[(1-benzothiophen-5-ylamino)methyl]cyclohexyl]propane-2-sulfonamide;N-[2-[(4-butylanilino)methyl]cyclohexyl]propane-2-sulfonamide;N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]cyclohexyl]propane-2-sulfonamide;4-[[(2-methylphenyl)methylamino]methyl]cyclohexan-1-amine;2-methylpropane-2-thiol;bis(propane-2-sulfinate);4-[2-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]ethyl]benzenesulfonamide;dihydrate |
| SMILES | CC(C)(C)S.CC(C)S(=O)(=O)NC1CCC(CNCCc2ccc(S(N)(=O)=O)cc2)CC1.CC(C)S(=O)(=O)NC1CCC(CNc2ccc3sccc3c2)CC1.CC(C)S(=O)(=O)NC1CCC(CNc2nnc(-c3ccc(F)cc3)s2)CC1.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CCCCc1ccc(NCC2CCCCC2NS(=O)(=O)C(C)C)cc1.COc1cc(NCC2CCC(N)CC2)cc(OC)c1OC.Cc1ccccc1CNCC1CCC(N)CC1.NC1CCC(CNc2ccc(C(F)(F)F)cc2)CC1.O.O |
| InChI | InChI=1S/C20H34N2O2S.C18H25FN4O2S2.C18H31N3O4S2.C18H26N2O2S2.C16H26N2O3.C15H24N2.C14H19F3N2.C4H10S.2C3H8O2S.2H2O/c1-4-5-8-17-11-13-19(14-12-17)21-15-18-9-6-7-10-20(18)22-25(23,24)16(2)3;1-12(2)27(24,25)23-16-9-3-13(4-10-16)11-20-18-22-21-17(26-18)14-5-7-15(19)8-6-14;1-14(2)27(24,25)21-17-7-3-16(4-8-17)13-20-12-11-15-5-9-18(10-6-15)26(19,22)23;1-13(2)24(21,22)20-16-5-3-14(4-6-16)12-19-17-7-8-18-15(11-17)9-10-23-18;1-19-14-8-13(9-15(20-2)16(14)21-3)18-10-11-4-6-12(17)7-5-11;1-12-4-2-3-5-14(12)11-17-10-13-6-8-15(16)9-7-13;15-14(16,17)11-3-7-13(8-4-11)19-9-10-1-5-12(18)6-2-10;1-4(2,3)5;2*1-3(2)6(4)5;;/h11-14,16,18,20-22H,4-10,15H2,1-3H3;5-8,12-13,16,23H,3-4,9-11H2,1-2H3,(H,20,22);5-6,9-10,14,16-17,20-21H,3-4,7-8,11-13H2,1-2H3,(H2,19,22,23);7-11,13-14,16,19-20H,3-6,12H2,1-2H3;8-9,11-12,18H,4-7,10,17H2,1-3H3;2-5,13,15,17H,6-11,16H2,1H3;3-4,7-8,10,12,19H,1-2,5-6,9,18H2;5H,1-3H3;2*3H,1-2H3,(H,4,5);2*1H2/p-2 |
| InChIKey | URRMFRQKUCNRME-UHFFFAOYSA-L |
| XLogP | 23.01 |
| TPSA | 603.84 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2702.88 |
| LogP ≤ 5 | 23.01 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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