3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine

C21H24F2N2O3S — CID 129114843

IUPAC3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)COC2)cc1F
InChIInChI=1S/C21H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)29(26,27)25(14)11-16-9-19(23)17(10-18(16)22)21(24)12-28-13-21/h2-6,9-10,14,20H,7-8,11-13,24H2,1H3/t14-,20+/m0/s1
InChIKeyQJMNVKUOQVZYDV-VBKZILBWSA-N
MW422.50 g/mol
LogP3.20
Rot. Bonds4

About 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine

3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine (PubChem CID 129114843) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine
PubChem CID129114843
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine
SMILESC[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)COC2)cc1F
InChIInChI=1S/C21H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)29(26,27)25(14)11-16-9-19(23)17(10-18(16)22)21(24)12-28-13-21/h2-6,9-10,14,20H,7-8,11-13,24H2,1H3/t14-,20+/m0/s1
InChIKeyQJMNVKUOQVZYDV-VBKZILBWSA-N
XLogP3.20
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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 116
CID 118223056
US9751873, Example 57
CID 118223097
US9751873, Example 135
CID 118223122
US9751873, Example 128
CID 118223127
US9751873, Example 101
CID 118223159
1-(2,5-difluorophenyl)-N-(2-morpholino-2-(p-tolyl)ethyl)methanesulfonamide
CID 71796417

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine?
The IUPAC name of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine (CID 129114843) is 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine.
What is the SMILES notation for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine?
The canonical SMILES for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1cc(F)c(C2(N)COC2)cc1F.
What is the InChIKey of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine?
The InChIKey is QJMNVKUOQVZYDV-VBKZILBWSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-14-7-8-20(15-5-3-2-4-6-15)29(26,27)25(14)11-16-9-19(23)17(10-18(16)22)21(24)12-28-13-21/h2-6,9-10,14,20H,7-8,11-13,24H2,1H3/t14-,20+/m0/s1.
What are the key properties of 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine?
3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine has a molecular weight of 422.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]oxetan-3-amine is sourced from PubChem (CID 129114843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).