C111H135N31O16S8 — CID 159380501
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(dimethylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-(2-oxoimidazolidin-1-yl)acetamide;1-[4-[(1S)-1-(1,1-dioxothian-4-yl)-3-oxo-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile;2-[4-[(3S)-5-methylsulfonyl-1-oxo-1-thiophen-3-ylpentan-3-yl]triazol-1-yl]acetonitrile;1-[4-[(1S)-3-oxo-1-(1-oxothian-4-yl)-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile (PubChem CID 159380501) has the molecular formula C111H135N31O16S8 and a molecular weight of 2416.04 g/mol. Its IUPAC name is N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(dimethylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-(2-oxoimidazolidin-1-yl)acetamide;1-[4-[(1S)-1-(1,1-dioxothian-4-yl)-3-oxo-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile;2-[4-[(3S)-5-methylsulfonyl-1-oxo-1-thiophen-3-ylpentan-3-yl]triazol-1-yl]acetonitrile;1-[4-[(1S)-3-oxo-1-(1-oxothian-4-yl)-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile.
| Compound Name | N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(dimethylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-(2-oxoimidazolidin-1-yl)acetamide;1-[4-[(1S)-1-(1,1-dioxothian-4-yl)-3-oxo-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile;2-[4-[(3S)-5-methylsulfonyl-1-oxo-1-thiophen-3-ylpentan-3-yl]triazol-1-yl]acetonitrile;1-[4-[(1S)-3-oxo-1-(1-oxothian-4-yl)-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile |
|---|---|
| PubChem CID | 159380501 |
| Molecular Formula | C111H135N31O16S8 |
| Molecular Weight | 2416.04 g/mol |
| Exact Mass | 2413.85 |
| IUPAC Name | N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(dimethylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-4-(methylsulfamoyl)benzamide;N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-2-(2-oxoimidazolidin-1-yl)acetamide;1-[4-[(1S)-1-(1,1-dioxothian-4-yl)-3-oxo-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile;2-[4-[(3S)-5-methylsulfonyl-1-oxo-1-thiophen-3-ylpentan-3-yl]triazol-1-yl]acetonitrile;1-[4-[(1S)-3-oxo-1-(1-oxothian-4-yl)-3-thiophen-3-ylpropyl]triazol-1-yl]cyclopropane-1-carbonitrile |
| SMILES | CN(C)S(=O)(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.CNS(=O)(=O)c1ccc(C(=O)N[C@H](c2cn(C3(C#N)CC3)nn2)C2CCCCC2)cc1.CS(=O)(=O)CC[C@H](CC(=O)c1ccsc1)c1cn(CC#N)nn1.N#CC1(n2cc([C@@H](CC(=O)c3ccsc3)C3CCS(=O)(=O)CC3)nn2)CC1.N#CC1(n2cc([C@@H](CC(=O)c3ccsc3)C3CCS(=O)CC3)nn2)CC1.N#CC1(n2cc([C@@H](NC(=O)CN3CCNC3=O)C3CCCCC3)nn2)CC1 |
| InChI | InChI=1S/C22H28N6O3S.C21H26N6O3S.C18H25N7O2.C18H20N4O3S2.C18H20N4O2S2.C14H16N4O3S2/c1-27(2)32(30,31)18-10-8-17(9-11-18)21(29)24-20(16-6-4-3-5-7-16)19-14-28(26-25-19)22(15-23)12-13-22;1-23-31(29,30)17-9-7-16(8-10-17)20(28)24-19(15-5-3-2-4-6-15)18-13-27(26-25-18)21(14-22)11-12-21;19-12-18(6-7-18)25-10-14(22-23-25)16(13-4-2-1-3-5-13)21-15(26)11-24-9-8-20-17(24)27;19-12-18(4-5-18)22-10-16(20-21-22)15(9-17(23)14-1-6-26-11-14)13-2-7-27(24,25)8-3-13;19-12-18(4-5-18)22-10-16(20-21-22)15(13-2-7-26(24)8-3-13)9-17(23)14-1-6-25-11-14;1-23(20,21)7-3-11(8-14(19)12-2-6-22-10-12)13-9-18(5-4-15)17-16-13/h8-11,14,16,20H,3-7,12-13H2,1-2H3,(H,24,29);7-10,13,15,19,23H,2-6,11-12H2,1H3,(H,24,28);10,13,16H,1-9,11H2,(H,20,27)(H,21,26);1,6,10-11,13,15H,2-5,7-9H2;1,6,10-11,13,15H,2-5,7-9H2;2,6,9-11H,3,5,7-8H2,1H3/t20-;19-;16-;15-;13?,15-,26?;11-/m000001/s1 |
| InChIKey | LKVNSQFBIHKAMO-NGJADYJBSA-N |
| XLogP | 12.95 |
| TPSA | 666.75 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2416.04 |
| LogP ≤ 5 | 12.95 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 43 |