8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

C20H16FNO3S — CID 166868985

IUPAC8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc(-c2ccc(-c3cccc4c3OS(=O)(=O)NC4)cc2F)cc1
InChIInChI=1S/C20H16FNO3S/c1-13-5-7-14(8-6-13)17-10-9-15(11-19(17)21)18-4-2-3-16-12-22-26(23,24)25-20(16)18/h2-11,22H,12H2,1H3
InChIKeyMDMIKTZRIQRWOY-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.19
Rot. Bonds2

About 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide

8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (PubChem CID 166868985) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.

Molecular Properties

Compound Name8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
PubChem CID166868985
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Name8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
SMILESCc1ccc(-c2ccc(-c3cccc4c3OS(=O)(=O)NC4)cc2F)cc1
InChIInChI=1S/C20H16FNO3S/c1-13-5-7-14(8-6-13)17-10-9-15(11-19(17)21)18-4-2-3-16-12-22-26(23,24)25-20(16)18/h2-11,22H,12H2,1H3
InChIKeyMDMIKTZRIQRWOY-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The IUPAC name of 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide (CID 166868985) is 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide.
What is the SMILES notation for 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The canonical SMILES for 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is Cc1ccc(-c2ccc(-c3cccc4c3OS(=O)(=O)NC4)cc2F)cc1.
What is the InChIKey of 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
The InChIKey is MDMIKTZRIQRWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c1-13-5-7-14(8-6-13)17-10-9-15(11-19(17)21)18-4-2-3-16-12-22-26(23,24)25-20(16)18/h2-11,22H,12H2,1H3.
What are the key properties of 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide?
8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide has a molecular weight of 369.42 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-fluoro-4-(4-methylphenyl)phenyl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide is sourced from PubChem (CID 166868985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).