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

C19H17ClF2N2O4S — CID 58792808

IUPAC6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H17ClF2N2O4S/c20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22/h1-4,9-10,15H,5-8,11H2
InChIKeyZGZHNPCVTPOIIG-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.93
Rot. Bonds3

About 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792808) has the molecular formula C19H17ClF2N2O4S and a molecular weight of 442.87 g/mol. Its IUPAC name is 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792808
Molecular FormulaC19H17ClF2N2O4S
Molecular Weight442.87 g/mol
Exact Mass442.06
IUPAC Name6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C19H17ClF2N2O4S/c20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22/h1-4,9-10,15H,5-8,11H2
InChIKeyZGZHNPCVTPOIIG-UHFFFAOYSA-N
XLogP3.93
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792808) is 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is ZGZHNPCVTPOIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4S/c20-13-1-3-17-12(9-13)11-28-19(25)24(17)15-5-7-23(8-6-15)29(26,27)18-4-2-14(21)10-16(18)22/h1-4,9-10,15H,5-8,11H2.
What are the key properties of 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 442.87 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).