X7L
Summary
| Name: | N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide |
| Formula: | C27 H35 F N4 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 546.72 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-{[(1S,2S)-2-(dimethylamino)cyclohexyl]amino}-2-fluorobenzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[6-(cyclopentylmethoxy)-1,3-benzothiazol-2-yl]-4-[[(1~{S},2~{S})-2-(dimethylamino)cyclohexyl]amino]-2-fluoranyl-benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)C1CCCCC1Nc1ccc(c(F)c1)S(=O)(=O)Nc1nc2ccc(cc2s1)OCC1CCCC1 |
| InChI | InChI | 1.06 | InChI=1S/C27H35FN4O3S2/c1-32(2)24-10-6-5-9-22(24)29-19-11-14-26(21(28)15-19)37(33,34)31-27-30-23-13-12-20(16-25(23)36-27)35-17-18-7-3-4-8-18/h11-16,18,22,24,29H,3-10,17H2,1-2H3,(H,30,31)/t22-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | DYROPBGPVFEZHO-UPVQGACJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3 |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1CCCC[CH]1Nc2ccc(c(F)c2)[S](=O)(=O)Nc3sc4cc(OCC5CCCC5)ccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(C)[C@H]1CCCC[C@@H]1Nc2ccc(c(c2)F)S(=O)(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)C1CCCCC1Nc2ccc(c(c2)F)S(=O)(=O)Nc3nc4ccc(cc4s3)OCC5CCCC5 |
