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

C22H26F2N2O4S — CID 91121957

IUPACN-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)(=O)=O)OC1=O
InChIInChI=1S/C22H26F2N2O4S/c1-15(16-5-7-17(8-6-16)20-10-9-18(23)14-21(20)24)26-13-11-19(30-22(26)27)4-3-12-25-31(2,28)29/h5-10,14-15,19,25H,3-4,11-13H2,1-2H3
InChIKeyAPEMUKPBMYIIMY-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.23
Rot. Bonds8

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

N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 91121957) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
PubChem CID91121957
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC NameN-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide
SMILESCC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)(=O)=O)OC1=O
InChIInChI=1S/C22H26F2N2O4S/c1-15(16-5-7-17(8-6-16)20-10-9-18(23)14-21(20)24)26-13-11-19(30-22(26)27)4-3-12-25-31(2,28)29/h5-10,14-15,19,25H,3-4,11-13H2,1-2H3
InChIKeyAPEMUKPBMYIIMY-UHFFFAOYSA-N
XLogP4.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]methanesulfonamide?
The IUPAC name of N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 91121957) is N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide is CC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)(=O)=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]methanesulfonamide?
The InChIKey is APEMUKPBMYIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-15(16-5-7-17(8-6-16)20-10-9-18(23)14-21(20)24)26-13-11-19(30-22(26)27)4-3-12-25-31(2,28)29/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]methanesulfonamide?
N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 452.52 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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]methanesulfonamide is sourced from PubChem (CID 91121957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).