4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine

C16H23FN2O3S — CID 144883420

IUPAC4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine
SMILESNC1(c2ccc(CN3CCCCS3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C16H23FN2O3S/c17-15-11-14(16(18)5-8-22-9-6-16)4-3-13(15)12-19-7-1-2-10-23(19,20)21/h3-4,11H,1-2,5-10,12,18H2
InChIKeyPBFMIFQJOAWRGO-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.72
Rot. Bonds3

About 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine

4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine (PubChem CID 144883420) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine.

Molecular Properties

Compound Name4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine
PubChem CID144883420
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine
SMILESNC1(c2ccc(CN3CCCCS3(=O)=O)c(F)c2)CCOCC1
InChIInChI=1S/C16H23FN2O3S/c17-15-11-14(16(18)5-8-22-9-6-16)4-3-13(15)12-19-7-1-2-10-23(19,20)21/h3-4,11H,1-2,5-10,12,18H2
InChIKeyPBFMIFQJOAWRGO-UHFFFAOYSA-N
XLogP1.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine?
The IUPAC name of 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine (CID 144883420) is 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine.
What is the SMILES notation for 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine?
The canonical SMILES for 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine is NC1(c2ccc(CN3CCCCS3(=O)=O)c(F)c2)CCOCC1.
What is the InChIKey of 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine?
The InChIKey is PBFMIFQJOAWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c17-15-11-14(16(18)5-8-22-9-6-16)4-3-13(15)12-19-7-1-2-10-23(19,20)21/h3-4,11H,1-2,5-10,12,18H2.
What are the key properties of 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine?
4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine has a molecular weight of 342.44 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1,1-dioxothiazinan-2-yl)methyl]-3-fluorophenyl]oxan-4-amine is sourced from PubChem (CID 144883420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).