1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one

C23H20ClFN2O4S — CID 68531348

IUPAC1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1
InChIInChI=1S/C23H20ClFN2O4S/c24-20-5-1-4-19-18(20)3-2-6-22(19)32(29,30)26-11-9-17(10-12-26)27-21-8-7-16(25)13-15(21)14-31-23(27)28/h1-8,13,17H,9-12,14H2
InChIKeyOZFDRMDECHONTK-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.94
Rot. Bonds3

About 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one

1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one (PubChem CID 68531348) has the molecular formula C23H20ClFN2O4S and a molecular weight of 474.94 g/mol. Its IUPAC name is 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
PubChem CID68531348
Molecular FormulaC23H20ClFN2O4S
Molecular Weight474.94 g/mol
Exact Mass474.08
IUPAC Name1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1
InChIInChI=1S/C23H20ClFN2O4S/c24-20-5-1-4-19-18(20)3-2-6-22(19)32(29,30)26-11-9-17(10-12-26)27-21-8-7-16(25)13-15(21)14-31-23(27)28/h1-8,13,17H,9-12,14H2
InChIKeyOZFDRMDECHONTK-UHFFFAOYSA-N
XLogP4.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one (CID 68531348) is 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2cccc3c(Cl)cccc23)CC1.
What is the InChIKey of 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
The InChIKey is OZFDRMDECHONTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O4S/c24-20-5-1-4-19-18(20)3-2-6-22(19)32(29,30)26-11-9-17(10-12-26)27-21-8-7-16(25)13-15(21)14-31-23(27)28/h1-8,13,17H,9-12,14H2.
What are the key properties of 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one has a molecular weight of 474.94 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).