XJC
Summary
| Name: | 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}benzene-1-sulfonamide |
| Formula: | C26 H31 Cl N4 O4 S |
| Formal charge: | 0 |
| Formula weight: | 531.067 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{3-[(2-tert-butyl-4-chloro-5-methylphenyl)methoxy]-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6(1H)-carbonyl}benzene-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 4-[[3-[(2-~{tert}-butyl-4-chloranyl-5-methyl-phenyl)methoxy]-4,5,7,8-tetrahydro-1~{H}-pyrazolo[3,4-d]azepin-6-yl]carbonyl]benzenesulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc(cc1)C(=O)N1CCc2[NH]nc(OCc3cc(C)c(Cl)cc3C(C)(C)C)c2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C26H31ClN4O4S/c1-16-13-18(21(14-22(16)27)26(2,3)4)15-35-24-20-9-11-31(12-10-23(20)29-30-24)25(32)17-5-7-19(8-6-17)36(28,33)34/h5-8,13-14H,9-12,15H2,1-4H3,(H,29,30)(H2,28,33,34) |
| InChIKey | InChI | 1.06 | QKSOJMHLJINVKT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(cc4)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C |
| SMILES | CACTVS | 3.385 | Cc1cc(COc2n[nH]c3CCN(CCc23)C(=O)c4ccc(cc4)[S](N)(=O)=O)c(cc1Cl)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc(cc4)S(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)(C)C)COc2c3c([nH]n2)CCN(CC3)C(=O)c4ccc(cc4)S(=O)(=O)N |
