N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide

C22H26F2N2O3S — CID 143755233

IUPACN-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)=O)OC1=O
InChIInChI=1S/C22H26F2N2O3S/c1-15(26-13-11-19(29-22(26)27)4-3-12-25-30(2)28)16-5-7-17(8-6-16)20-10-9-18(23)14-21(20)24/h5-10,14-15,19,25H,3-4,11-13H2,1-2H3
InChIKeyPFYRRGJQLBSMLI-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.57
Rot. Bonds8

About N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide

N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide (PubChem CID 143755233) has the molecular formula C22H26F2N2O3S and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide.

Molecular Properties

Compound NameN-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide
PubChem CID143755233
Molecular FormulaC22H26F2N2O3S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC NameN-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)=O)OC1=O
InChIInChI=1S/C22H26F2N2O3S/c1-15(26-13-11-19(29-22(26)27)4-3-12-25-30(2)28)16-5-7-17(8-6-16)20-10-9-18(23)14-21(20)24/h5-10,14-15,19,25H,3-4,11-13H2,1-2H3
InChIKeyPFYRRGJQLBSMLI-UHFFFAOYSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide?
The IUPAC name of N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide (CID 143755233) is N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide.
What is the SMILES notation for N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide?
The canonical SMILES for N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide is CC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)=O)OC1=O.
What is the InChIKey of N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide?
The InChIKey is PFYRRGJQLBSMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3S/c1-15(26-13-11-19(29-22(26)27)4-3-12-25-30(2)28)16-5-7-17(8-6-16)20-10-9-18(23)14-21(20)24/h5-10,14-15,19,25H,3-4,11-13H2,1-2H3.
What are the key properties of N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide?
N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide has a molecular weight of 436.52 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide is sourced from PubChem (CID 143755233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).