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

C20H21ClFNO5S — CID 171096767

IUPACmethyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
SMILESCOC(=O)[C@H]([C@H](C)c1c(F)ccc(C)c1C)N1COc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C20H21ClFNO5S/c1-11-5-7-15(22)18(12(11)2)13(3)19(20(24)27-4)23-10-28-16-9-14(21)6-8-17(16)29(23,25)26/h5-9,13,19H,10H2,1-4H3/t13-,19+/m1/s1
InChIKeyXVZKBPPKDZYRAS-YJYMSZOUSA-N
MW441.91 g/mol
LogP3.78
Rot. Bonds4

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

methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate (PubChem CID 171096767) has the molecular formula C20H21ClFNO5S and a molecular weight of 441.91 g/mol. Its IUPAC name is methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
PubChem CID171096767
Molecular FormulaC20H21ClFNO5S
Molecular Weight441.91 g/mol
Exact Mass441.08
IUPAC Namemethyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate
SMILESCOC(=O)[C@H]([C@H](C)c1c(F)ccc(C)c1C)N1COc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C20H21ClFNO5S/c1-11-5-7-15(22)18(12(11)2)13(3)19(20(24)27-4)23-10-28-16-9-14(21)6-8-17(16)29(23,25)26/h5-9,13,19H,10H2,1-4H3/t13-,19+/m1/s1
InChIKeyXVZKBPPKDZYRAS-YJYMSZOUSA-N
XLogP3.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The IUPAC name of methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate (CID 171096767) is methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate.
What is the SMILES notation for methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The canonical SMILES for methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate is COC(=O)[C@H]([C@H](C)c1c(F)ccc(C)c1C)N1COc2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The InChIKey is XVZKBPPKDZYRAS-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H21ClFNO5S/c1-11-5-7-15(22)18(12(11)2)13(3)19(20(24)27-4)23-10-28-16-9-14(21)6-8-17(16)29(23,25)26/h5-9,13,19H,10H2,1-4H3/t13-,19+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate has a molecular weight of 441.91 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(6-chloro-1,1-dioxo-3H-4,1λ6,2-benzoxathiazin-2-yl)-3-(6-fluoro-2,3-dimethylphenyl)butanoate is sourced from PubChem (CID 171096767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).