C146H234F3N20O17S9-3 — CID 157316234
N-[5-(9,9a-dihydro-4aH-fluoren-1-ylamino)pentyl]propane-2-sulfonamide;N-[5-(2,1,3-benzothiadiazol-4-ylamino)pentyl]propane-2-sulfonamide;N'-[4-(2,5-dihydropyrrol-1-yl)phenyl]pentane-1,5-diamine;N-[5-[(4-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;N-[5-[2-methyl-4-(trifluoromethyl)anilino]pentyl]propane-2-sulfonamide;N'-(4-phenylphenyl)pentane-1,5-diamine;tris(propane-2-sulfinate);N-[5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentyl]propane-2-sulfonamide;N'-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine (PubChem CID 157316234) has the molecular formula C146H234F3N20O17S9-3 and a molecular weight of 2887.20 g/mol. Its IUPAC name is N-[5-(9,9a-dihydro-4aH-fluoren-1-ylamino)pentyl]propane-2-sulfonamide;N-[5-(2,1,3-benzothiadiazol-4-ylamino)pentyl]propane-2-sulfonamide;N'-[4-(2,5-dihydropyrrol-1-yl)phenyl]pentane-1,5-diamine;N-[5-[(4-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;N-[5-[2-methyl-4-(trifluoromethyl)anilino]pentyl]propane-2-sulfonamide;N'-(4-phenylphenyl)pentane-1,5-diamine;tris(propane-2-sulfinate);N-[5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentyl]propane-2-sulfonamide;N'-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine.
| Compound Name | N-[5-(9,9a-dihydro-4aH-fluoren-1-ylamino)pentyl]propane-2-sulfonamide;N-[5-(2,1,3-benzothiadiazol-4-ylamino)pentyl]propane-2-sulfonamide;N'-[4-(2,5-dihydropyrrol-1-yl)phenyl]pentane-1,5-diamine;N-[5-[(4-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;N-[5-[2-methyl-4-(trifluoromethyl)anilino]pentyl]propane-2-sulfonamide;N'-(4-phenylphenyl)pentane-1,5-diamine;tris(propane-2-sulfinate);N-[5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentyl]propane-2-sulfonamide;N'-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine |
|---|---|
| PubChem CID | 157316234 |
| Molecular Formula | C146H234F3N20O17S9-3 |
| Molecular Weight | 2887.20 g/mol |
| Exact Mass | 2884.55 |
| IUPAC Name | N-[5-(9,9a-dihydro-4aH-fluoren-1-ylamino)pentyl]propane-2-sulfonamide;N-[5-(2,1,3-benzothiadiazol-4-ylamino)pentyl]propane-2-sulfonamide;N'-[4-(2,5-dihydropyrrol-1-yl)phenyl]pentane-1,5-diamine;N-[5-[(4-methyl-2,3-dihydro-1H-inden-5-yl)amino]pentyl]propane-2-sulfonamide;N-[5-[2-methyl-4-(trifluoromethyl)anilino]pentyl]propane-2-sulfonamide;N'-(4-phenylphenyl)pentane-1,5-diamine;tris(propane-2-sulfinate);N-[5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentyl]propane-2-sulfonamide;N'-[4-[(2R,6S)-2,3,6-trimethylmorpholin-4-yl]phenyl]pentane-1,5-diamine |
| SMILES | CC(C)S(=O)(=O)NCCCCCNC1=CC=CC2c3ccccc3CC12.CC(C)S(=O)(=O)NCCCCCNc1cccc2c1CCCC2.CC(C)S(=O)(=O)NCCCCCNc1cccc2nsnc12.CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC(C)S(=O)[O-].CC1[C@@H](C)O[C@@H](C)CN1c1ccc(NCCCCCN)cc1.Cc1c(NCCCCCNS(=O)(=O)C(C)C)ccc2c1CCC2.Cc1cc(C(F)(F)F)ccc1NCCCCCNS(=O)(=O)C(C)C.NCCCCCNc1ccc(-c2ccccc2)cc1.NCCCCCNc1ccc(N2CC=CC2)cc1 |
| InChI | InChI=1S/C21H30N2O2S.C18H31N3O.2C18H30N2O2S.C17H22N2.C16H25F3N2O2S.C15H23N3.C14H22N4O2S2.3C3H8O2S/c1-16(2)26(24,25)23-14-7-3-6-13-22-21-12-8-11-19-18-10-5-4-9-17(18)15-20(19)21;1-14-13-21(15(2)16(3)22-14)18-9-7-17(8-10-18)20-12-6-4-5-11-19;1-14(2)23(21,22)20-13-6-4-5-12-19-18-11-10-16-8-7-9-17(16)15(18)3;1-15(2)23(21,22)20-14-7-3-6-13-19-18-12-8-10-16-9-4-5-11-17(16)18;18-13-5-2-6-14-19-17-11-9-16(10-12-17)15-7-3-1-4-8-15;1-12(2)24(22,23)21-10-6-4-5-9-20-15-8-7-14(11-13(15)3)16(17,18)19;16-10-2-1-3-11-17-14-6-8-15(9-7-14)18-12-4-5-13-18;1-11(2)22(19,20)16-10-5-3-4-9-15-12-7-6-8-13-14(12)18-21-17-13;3*1-3(2)6(4)5/h4-5,8-12,16,19-20,22-23H,3,6-7,13-15H2,1-2H3;7-10,14-16,20H,4-6,11-13,19H2,1-3H3;10-11,14,19-20H,4-9,12-13H2,1-3H3;8,10,12,15,19-20H,3-7,9,11,13-14H2,1-2H3;1,3-4,7-12,19H,2,5-6,13-14,18H2;7-8,11-12,20-21H,4-6,9-10H2,1-3H3;4-9,17H,1-3,10-13,16H2;6-8,11,15-16H,3-5,9-10H2,1-2H3;3*3H,1-2H3,(H,4,5)/p-3/t;14-,15?,16+;;;;;;;;;/m.0........./s1 |
| InChIKey | IJJWQWQTWQLABR-OBBOFZPZSA-K |
| XLogP | 27.43 |
| TPSA | 567.03 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 69 |
| Heavy Atoms | 195 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2887.20 |
| LogP ≤ 5 | 27.43 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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