N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
C51H48Cl3F6N9O9S3 — CID 159810763
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
SMILESCN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(F)cc2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ccc(F)cc2)NS1(=O)=O
InChIInChI=1S/3C17H16ClF2N3O3S/c3*1-23-16(17(24)21-12-6-7-14(20)13(18)8-12)9-15(22-27(23,25)26)10-2-4-11(19)5-3-10/h3*2-8,15-16,22H,9H2,1H3,(H,21,24)/t2*15-,16+;/m10./s1
InChIKeyNKZKUAMSRXSDDO-LZOFYGPPSA-N
MW1247.55 g/mol
LogP8.51
Rot. Bonds9
About N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 159810763) has the molecular formula C51H48Cl3F6N9O9S3 and a molecular weight of 1247.55 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
Molecular Properties
| Compound Name | N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide |
|---|---|
| PubChem CID | 159810763 |
| Molecular Formula | C51H48Cl3F6N9O9S3 |
| Molecular Weight | 1247.55 g/mol |
| Exact Mass | 1245.17 |
| IUPAC Name | N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide |
| SMILES | CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(F)cc2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ccc(F)cc2)NS1(=O)=O |
| InChI | InChI=1S/3C17H16ClF2N3O3S/c3*1-23-16(17(24)21-12-6-7-14(20)13(18)8-12)9-15(22-27(23,25)26)10-2-4-11(19)5-3-10/h3*2-8,15-16,22H,9H2,1H3,(H,21,24)/t2*15-,16+;/m10./s1 |
| InChIKey | NKZKUAMSRXSDDO-LZOFYGPPSA-N |
| XLogP | 8.51 |
| TPSA | 235.53 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 81 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1247.55 |
| LogP ≤ 5 | 8.51 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 159810763) is N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is CN1C(C(=O)Nc2ccc(F)c(Cl)c2)CC(c2ccc(F)cc2)NS1(=O)=O.CN1[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@@H](c2ccc(F)cc2)NS1(=O)=O.CN1[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C[C@H](c2ccc(F)cc2)NS1(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
The InChIKey is NKZKUAMSRXSDDO-LZOFYGPPSA-N. The full InChI is InChI=1S/3C17H16ClF2N3O3S/c3*1-23-16(17(24)21-12-6-7-14(20)13(18)8-12)9-15(22-27(23,25)26)10-2-4-11(19)5-3-10/h3*2-8,15-16,22H,9H2,1H3,(H,21,24)/t2*15-,16+;/m10./s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 1247.55 g/mol, XLogP of 8.51, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3R,5S)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide;(3S,5R)-N-(3-chloro-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 159810763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159810763 — identifiers, structure, computed properties (public domain)
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