5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
C96H119Cl5F10N20O12S10 — CID 158583846
Data last refreshed: (MolForge compound catalog, from PubChem)
About 5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 158583846) has the molecular formula C96H119Cl5F10N20O12S10 and a molecular weight of 2433.05 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | 5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide |
|---|---|
| PubChem CID | 158583846 |
| Molecular Formula | C96H119Cl5F10N20O12S10 |
| Molecular Weight | 2433.05 g/mol |
| Exact Mass | 2428.48 |
| IUPAC Name | 5-chloro-4-[[(1S,3S,4S,6R)-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3R)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;5-chloro-2-fluoro-4-[[(1S,2S)-2-[(3S)-3-fluoro-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide |
| SMILES | CN(C)[C@@H]1C[C@H]2[C@@H](C[C@H]1Nc1cc(F)c(S(=O)(=O)Nc3nccs3)cc1Cl)C2(F)F.CN(C)[C@H]1C[C@H]2C[C@H]2C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cc1nc(NS(=O)(=O)c2cc(Cl)c(N[C@H]3CCCC[C@@H]3N(C)C)cc2F)sc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@@](F)(CO)C2)cc1F.O=S(=O)(Nc1nccs1)c1cc(Cl)c(N[C@H]2CCCC[C@@H]2N2CCC[C@](F)(CO)C2)cc1F |
| InChI | InChI=1S/2C21H27ClF2N4O3S2.C18H20ClF3N4O2S2.C18H23ClF2N4O2S2.C18H22ClFN4O2S2/c2*22-14-10-19(33(30,31)27-20-25-7-9-32-20)15(23)11-17(14)26-16-4-1-2-5-18(16)28-8-3-6-21(24,12-28)13-29;1-26(2)15-6-10-9(18(10,21)22)5-14(15)24-13-8-12(20)16(7-11(13)19)30(27,28)25-17-23-3-4-29-17;1-10-17(21)28-18(22-10)24-29(26,27)16-8-11(19)14(9-12(16)20)23-13-6-4-5-7-15(13)25(2)3;1-24(2)16-7-11-5-10(11)6-15(16)22-14-9-13(20)17(8-12(14)19)28(25,26)23-18-21-3-4-27-18/h2*7,9-11,16,18,26,29H,1-6,8,12-13H2,(H,25,27);3-4,7-10,14-15,24H,5-6H2,1-2H3,(H,23,25);8-9,13,15,23H,4-7H2,1-3H3,(H,22,24);3-4,8-11,15-16,22H,5-7H2,1-2H3,(H,21,23)/t16-,18-,21+;16-,18-,21-;9-,10+,14-,15-;13-,15-;10-,11+,15-,16-/m00100/s1 |
| InChIKey | HTOUOPIYZJGRPG-VHDDKZFQSA-N |
| XLogP | 20.98 |
| TPSA | 412.11 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2433.05 |
| LogP ≤ 5 | 20.98 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 32 |
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