1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

C19H18F2N2O4S — CID 58792667

IUPAC1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H18F2N2O4S/c20-14-5-6-16(21)18(11-14)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h1-6,11,15H,7-10,12H2
InChIKeyQAVQZDMUGLQCCT-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.27
Rot. Bonds3

About 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792667) has the molecular formula C19H18F2N2O4S and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792667
Molecular FormulaC19H18F2N2O4S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H18F2N2O4S/c20-14-5-6-16(21)18(11-14)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h1-6,11,15H,7-10,12H2
InChIKeyQAVQZDMUGLQCCT-UHFFFAOYSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792667) is 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is QAVQZDMUGLQCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S/c20-14-5-6-16(21)18(11-14)28(25,26)22-9-7-15(8-10-22)23-17-4-2-1-3-13(17)12-27-19(23)24/h1-6,11,15H,7-10,12H2.
What are the key properties of 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 408.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).