RVR
Summary
| Name: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
| Formula: | C18 H18 Cl N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 391.872 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-6-chloranyl-1,1-bis(oxidanylidene)-~{N}-(5,6,7,8-tetrahydroisoquinolin-4-yl)-3,4-dihydro-2~{H}-1$l^{6},2-benzothiazine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc2c(c1)C(CNS2(=O)=O)C(=O)Nc1cncc2CCCCc21 |
| InChI | InChI | 1.06 | InChI=1S/C18H18ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h5-8,10,15,21H,1-4,9H2,(H,22,23)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | HAFJUHKWFUKUJR-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2c(c1)[C@@H](CN[S]2(=O)=O)C(=O)Nc3cncc4CCCCc34 |
| SMILES | CACTVS | 3.385 | Clc1ccc2c(c1)[CH](CN[S]2(=O)=O)C(=O)Nc3cncc4CCCCc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)[C@@H](CNS2(=O)=O)C(=O)Nc3cncc4c3CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1Cl)C(CNS2(=O)=O)C(=O)Nc3cncc4c3CCCC4 |
