8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide

C20H16FNO2S — CID 166874051

IUPAC8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
SMILESCC1NS(=O)Oc2c(-c3ccc(-c4ccc(F)cc4)cc3)cccc21
InChIInChI=1S/C20H16FNO2S/c1-13-18-3-2-4-19(20(18)24-25(23)22-13)16-7-5-14(6-8-16)15-9-11-17(21)12-10-15/h2-13,22H,1H3
InChIKeyUYPSKFZGRTYKSK-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.78
Rot. Bonds2

About 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide

8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide (PubChem CID 166874051) has the molecular formula C20H16FNO2S and a molecular weight of 353.42 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide.

Molecular Properties

Compound Name8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
PubChem CID166874051
Molecular FormulaC20H16FNO2S
Molecular Weight353.42 g/mol
Exact Mass353.09
IUPAC Name8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
SMILESCC1NS(=O)Oc2c(-c3ccc(-c4ccc(F)cc4)cc3)cccc21
InChIInChI=1S/C20H16FNO2S/c1-13-18-3-2-4-19(20(18)24-25(23)22-13)16-7-5-14(6-8-16)15-9-11-17(21)12-10-15/h2-13,22H,1H3
InChIKeyUYPSKFZGRTYKSK-UHFFFAOYSA-N
XLogP4.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-(4-tert-butylphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
CID 166874014
8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 163671230
7-(4-methoxyphenyl)-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide
CID 166874124
1-[8-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]-N-methylmethanamine
CID 165409290
1,3-bis(4-fluorophenyl)-2-methylbenzene
CID 58586629
7-(4-fluorophenyl)-3H-1-benzofuran-2-one
CID 159249649
(1R)-3-(4-fluorophenyl)-1-methyl-1H-isochromene
CID 134968599
5-(4-fluorophenyl)naphthalen-1-amine
CID 172677714
1-fluoro-3-(4-fluorophenyl)-2-methylbenzene
CID 46313945
1-fluoro-4-[4-[4-[4-[4-[4-[4-(4-fluorophenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 58320925
1-[2-fluoro-6-(4-fluorophenyl)phenyl]ethanone
CID 175686731
3-(4-fluorophenyl)-1-N-methylbenzene-1,2-diamine
CID 143768417

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
The IUPAC name of 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide (CID 166874051) is 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide.
What is the SMILES notation for 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
The canonical SMILES for 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide is CC1NS(=O)Oc2c(-c3ccc(-c4ccc(F)cc4)cc3)cccc21.
What is the InChIKey of 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
The InChIKey is UYPSKFZGRTYKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO2S/c1-13-18-3-2-4-19(20(18)24-25(23)22-13)16-7-5-14(6-8-16)15-9-11-17(21)12-10-15/h2-13,22H,1H3.
What are the key properties of 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide?
8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide has a molecular weight of 353.42 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4-fluorophenyl)phenyl]-4-methyl-3,4-dihydro-1,2λ4,3-benzoxathiazine 2-oxide is sourced from PubChem (CID 166874051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).