3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile

C21H22F2N2O2S — CID 139541994

IUPAC3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile
SMILESCC(CC#N)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H22F2N2O2S/c1-15(9-10-24)18-13-19(22)17(12-20(18)23)14-25-11-5-8-21(28(25,26)27)16-6-3-2-4-7-16/h2-4,6-7,12-13,15,21H,5,8-9,11,14H2,1H3/t15?,21-/m1/s1
InChIKeyIIUXBNJHYBBDRE-MZVUKIKXSA-N
MW404.48 g/mol
LogP4.65
Rot. Bonds5

About 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile

3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile (PubChem CID 139541994) has the molecular formula C21H22F2N2O2S and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile.

Molecular Properties

Compound Name3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile
PubChem CID139541994
Molecular FormulaC21H22F2N2O2S
Molecular Weight404.48 g/mol
Exact Mass404.14
IUPAC Name3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile
SMILESCC(CC#N)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F
InChIInChI=1S/C21H22F2N2O2S/c1-15(9-10-24)18-13-19(22)17(12-20(18)23)14-25-11-5-8-21(28(25,26)27)16-6-3-2-4-7-16/h2-4,6-7,12-13,15,21H,5,8-9,11,14H2,1H3/t15?,21-/m1/s1
InChIKeyIIUXBNJHYBBDRE-MZVUKIKXSA-N
XLogP4.65
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile?
The IUPAC name of 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile (CID 139541994) is 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile.
What is the SMILES notation for 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile?
The canonical SMILES for 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile is CC(CC#N)c1cc(F)c(CN2CCC[C@H](c3ccccc3)S2(=O)=O)cc1F.
What is the InChIKey of 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile?
The InChIKey is IIUXBNJHYBBDRE-MZVUKIKXSA-N. The full InChI is InChI=1S/C21H22F2N2O2S/c1-15(9-10-24)18-13-19(22)17(12-20(18)23)14-25-11-5-8-21(28(25,26)27)16-6-3-2-4-7-16/h2-4,6-7,12-13,15,21H,5,8-9,11,14H2,1H3/t15?,21-/m1/s1.
What are the key properties of 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile?
3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile has a molecular weight of 404.48 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(6R)-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]-2,5-difluorophenyl]butanenitrile is sourced from PubChem (CID 139541994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).