C103H164F4N48O26S11 — CID 159940656
3-[4-(2-aminoethyl)piperidin-1-yl]-6-[(cyclopentylamino)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-butan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 159940656) has the molecular formula C103H164F4N48O26S11 and a molecular weight of 2919.48 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)piperidin-1-yl]-6-[(cyclopentylamino)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-butan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.
| Compound Name | 3-[4-(2-aminoethyl)piperidin-1-yl]-6-[(cyclopentylamino)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-butan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide |
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| PubChem CID | 159940656 |
| Molecular Formula | C103H164F4N48O26S11 |
| Molecular Weight | 2919.48 g/mol |
| Exact Mass | 2916.99 |
| IUPAC Name | 3-[4-(2-aminoethyl)piperidin-1-yl]-6-[(cyclopentylamino)methyl]-2-(2H-tetrazol-5-yl)benzenesulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-butan-2-yl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3S,4R)-4-amino-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4S)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[(3R,4R)-4-(aminomethyl)-3-fluoropiperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide;4-[4-(aminomethyl)piperidin-1-yl]-1-N-[(2R)-2-hydroxybutyl]-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide |
| SMILES | CC[C@@H](C)NS(=O)(=O)c1ccc(N2CC[C@@H](N)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC[C@@H](O)CNS(=O)(=O)c1ccc(N2CCC(CN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@@H](N)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.CC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@H](CN)[C@@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O.NCCC1CCN(c2ccc(CNC3CCCC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1 |
| InChI | InChI=1S/C20H32N8O2S.2C17H27FN8O5S2.C17H28N8O5S2.C16H25FN8O5S2.C16H25FN8O4S2/c21-10-7-14-8-11-28(12-9-14)17-6-5-15(13-23-16-3-1-2-4-16)19(31(22,29)30)18(17)20-24-26-27-25-20;2*1-2-11(27)8-21-33(30,31)14-4-3-13(26-6-5-10(7-19)12(18)9-26)15(16(14)32(20,28)29)17-22-24-25-23-17;1-2-12(26)10-20-32(29,30)14-4-3-13(25-7-5-11(9-18)6-8-25)15(16(14)31(19,27)28)17-21-23-24-22-17;1-2-9(26)7-20-32(29,30)13-4-3-12(25-6-5-11(18)10(17)8-25)14(15(13)31(19,27)28)16-21-23-24-22-16;1-3-9(2)22-31(28,29)13-5-4-12(25-7-6-11(18)10(17)8-25)14(15(13)30(19,26)27)16-20-23-24-21-16/h5-6,14,16,23H,1-4,7-13,21H2,(H2,22,29,30)(H,24,25,26,27);2*3-4,10-12,21,27H,2,5-9,19H2,1H3,(H2,20,28,29)(H,22,23,24,25);3-4,11-12,20,26H,2,5-10,18H2,1H3,(H2,19,27,28)(H,21,22,23,24);3-4,9-11,20,26H,2,5-8,18H2,1H3,(H2,19,27,28)(H,21,22,23,24);4-5,9-11,22H,3,6-8,18H2,1-2H3,(H2,19,26,27)(H,20,21,23,24)/t;10-,11+,12-;10-,11-,12+;12-;2*9-,10+,11-/m.01111/s1 |
| InChIKey | OAVHOPPULCIGLT-YZMLNKODSA-N |
| XLogP | -4.87 |
| TPSA | 1187.08 Ų |
| H-Bond Donors | 28 |
| H-Bond Acceptors | 57 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 192 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2919.48 |
| LogP ≤ 5 | -4.87 |
| H-Bond Donors ≤ 5 | 28 |
| H-Bond Acceptors ≤ 10 | 57 |
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'} |
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