4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

C18H22F2N2O3S — CID 118232683

IUPAC4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C#N)CCOCC2)cc1F
InChIInChI=1S/C18H22F2N2O3S/c1-13-3-2-8-26(23,24)22(13)11-14-9-17(20)15(10-16(14)19)18(12-21)4-6-25-7-5-18/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1
InChIKeyNLLRJLNJEIJRDV-ZDUSSCGKSA-N
MW384.45 g/mol
LogP2.85
Rot. Bonds3

About 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile

4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (PubChem CID 118232683) has the molecular formula C18H22F2N2O3S and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
PubChem CID118232683
Molecular FormulaC18H22F2N2O3S
Molecular Weight384.45 g/mol
Exact Mass384.13
IUPAC Name4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C#N)CCOCC2)cc1F
InChIInChI=1S/C18H22F2N2O3S/c1-13-3-2-8-26(23,24)22(13)11-14-9-17(20)15(10-16(14)19)18(12-21)4-6-25-7-5-18/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1
InChIKeyNLLRJLNJEIJRDV-ZDUSSCGKSA-N
XLogP2.85
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile with MolForge

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Related Compounds

US9751873, Example 121
CID 118222992
US9751873, Example 57
CID 118223097
US9751873, Example 128
CID 118223127
US9751873, Example 101
CID 118223159
8-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 118225297
3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanenitrile
CID 118232468
2-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]acetonitrile
CID 118232485
(E)-3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]prop-2-enenitrile
CID 118232488
[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-yl]methanamine
CID 118232504
4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxan-4-amine
CID 118232535
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-dihydroxycyclobutane-1-carbonitrile
CID 118232577
(1R)-1-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxan-4-yl]propane-1,3-diol
CID 118232599

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile (CID 118232683) is 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C#N)CCOCC2)cc1F.
What is the InChIKey of 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
The InChIKey is NLLRJLNJEIJRDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22F2N2O3S/c1-13-3-2-8-26(23,24)22(13)11-14-9-17(20)15(10-16(14)19)18(12-21)4-6-25-7-5-18/h9-10,13H,2-8,11H2,1H3/t13-/m0/s1.
What are the key properties of 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile?
4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile has a molecular weight of 384.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 118232683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).