N2J
Summary
| Name: | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide |
| Formula: | C28 H36 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 464.663 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S},3~{a}~{R},6~{a}~{R})-5-hexyl-6-phenyl-6~{a}-(1-phenylethenyl)-3-(sulfamoylamino)-2,3,3~{a},4-tetrahydro-1~{H}-pentalene |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C3C1C(NS(N)(=O)=O)CCC1(\C(=C)c2ccccc2)C(=C3CCCCCC)c4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25-,26-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | COQCBADNBTZWQG-NSVAZKTRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4 |
