2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

C23H28FNO3S — CID 123957952

IUPAC2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2CCOCC2)cc1F
InChIInChI=1S/C23H28FNO3S/c1-17-7-10-23(19-5-3-2-4-6-19)29(26,27)25(17)16-21-9-8-20(15-22(21)24)18-11-13-28-14-12-18/h2-6,8-9,15,17-18,23H,7,10-14,16H2,1H3
InChIKeyIRWHGAPYXHICNB-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.78
Rot. Bonds4

About 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide

2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (PubChem CID 123957952) has the molecular formula C23H28FNO3S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

Compound Name2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
PubChem CID123957952
Molecular FormulaC23H28FNO3S
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide
SMILESCC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2CCOCC2)cc1F
InChIInChI=1S/C23H28FNO3S/c1-17-7-10-23(19-5-3-2-4-6-19)29(26,27)25(17)16-21-9-8-20(15-22(21)24)18-11-13-28-14-12-18/h2-6,8-9,15,17-18,23H,7,10-14,16H2,1H3
InChIKeyIRWHGAPYXHICNB-UHFFFAOYSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide with MolForge

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Related Compounds

2-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3-(oxetan-3-yl)propan-1-ol
CID 118222973
(6S)-6-benzyl-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24747427
(6S)-6-(cyclohexylmethyl)-5-[(4-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789308
(6S)-6-(cyclohexylmethyl)-5-[(3-fluorophenyl)methyl]-1,4,5-oxathiazepane 4,4-dioxide
CID 24789383
US9751873, Example 113
CID 118222938
US9751873, Example 119
CID 118222965
US9751873, Example 100
CID 118222980
US9751873, Example 132
CID 118222990
US9751873, Example 121
CID 118222992
US9751873, Example 110
CID 118223046
US9751873, Example 116
CID 118223056
US9751873, Example 103
CID 118223069

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The IUPAC name of 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide (CID 123957952) is 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide.
What is the SMILES notation for 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The canonical SMILES for 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is CC1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(C2CCOCC2)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
The InChIKey is IRWHGAPYXHICNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3S/c1-17-7-10-23(19-5-3-2-4-6-19)29(26,27)25(17)16-21-9-8-20(15-22(21)24)18-11-13-28-14-12-18/h2-6,8-9,15,17-18,23H,7,10-14,16H2,1H3.
What are the key properties of 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide?
2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide has a molecular weight of 417.55 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(oxan-4-yl)phenyl]methyl]-3-methyl-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 123957952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).