methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate

C21H24ClFN2O5S — CID 171096585

About methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate

methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate (PubChem CID 171096585) has the molecular formula C21H24ClFN2O5S and a molecular weight of 470.95 g/mol. Its IUPAC name is methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
• PubChem CID: 171096585
• Molecular Formula: C21H24ClFN2O5S
• Molecular Weight: 470.95 g/mol
• Exact Mass: 470.11
• IUPAC Name: methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
• SMILES: COC(=O)[C@H]([C@H](C)c1c(F)ccc(C)c1C)N1CN(OC)c2cc(Cl)ccc2S1(=O)=O
• InChI: InChI=1S/C21H24ClFN2O5S/c1-12-6-8-16(23)19(13(12)2)14(3)20(21(26)29-4)25-11-24(30-5)17-10-15(22)7-9-18(17)31(25,27)28/h6-10,14,20H,11H2,1-5H3/t14-,20+/m1/s1
• InChIKey: RILKTHAHFPIDPG-VLIAUNLRSA-N
• XLogP: 3.77
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.95
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?

The IUPAC name of methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate (CID 171096585) is methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate.

What is the SMILES notation for methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?

The canonical SMILES for methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate is COC(=O)[C@H]([C@H](C)c1c(F)ccc(C)c1C)N1CN(OC)c2cc(Cl)ccc2S1(=O)=O.

What is the InChIKey of methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?

The InChIKey is RILKTHAHFPIDPG-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H24ClFN2O5S/c1-12-6-8-16(23)19(13(12)2)14(3)20(21(26)29-4)25-11-24(30-5)17-10-15(22)7-9-18(17)31(25,27)28/h6-10,14,20H,11H2,1-5H3/t14-,20+/m1/s1.

What are the key properties of methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?

methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate has a molecular weight of 470.95 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-2-(6-chloro-4-methoxy-1,1-dioxo-3H-1λ6,2,4-benzothiadiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate is sourced from PubChem (CID 171096585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).