XZF
Summary
| Name: | Polythiazide |
| Synonyms: | (3S)-6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide |
| Formula: | C11 H13 Cl F3 N3 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 439.882 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S)-6-chloro-2-methyl-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-1,2,3,4-tetrahydro-1lambda~6~,2,4-benzothiadiazine-7-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-6-chloranyl-2-methyl-1,1-bis(oxidanylidene)-3-[2,2,2-tris(fluoranyl)ethylsulfanylmethyl]-3,4-dihydro-1$l^{6},2,4-benzothiadiazine-7-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1cc2c(NC(CSCC(F)(F)F)N(C)S2(=O)=O)cc1Cl |
| InChI | InChI | 1.06 | InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t10-/m0/s1 |
| InChIKey | InChI | 1.06 | CYLWJCABXYDINA-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | CN1[CH](CSCC(F)(F)F)Nc2cc(Cl)c(cc2[S]1(=O)=O)[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@H](Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F |
