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

C19H17ClF2N2O4S — CID 58792682

IUPAC1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(F)cc2F)CC1
InChIInChI=1S/C19H17ClF2N2O4S/c20-14-9-18(16(22)10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h1-4,9-10,13H,5-8,11H2
InChIKeyKNXFGAJYQVUYTI-UHFFFAOYSA-N
MW442.87 g/mol
LogP3.93
Rot. Bonds3

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

1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792682) has the molecular formula C19H17ClF2N2O4S and a molecular weight of 442.87 g/mol. Its IUPAC name is 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792682
Molecular FormulaC19H17ClF2N2O4S
Molecular Weight442.87 g/mol
Exact Mass442.06
IUPAC Name1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(F)cc2F)CC1
InChIInChI=1S/C19H17ClF2N2O4S/c20-14-9-18(16(22)10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h1-4,9-10,13H,5-8,11H2
InChIKeyKNXFGAJYQVUYTI-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792682) is 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2cc(Cl)c(F)cc2F)CC1.
What is the InChIKey of 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KNXFGAJYQVUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N2O4S/c20-14-9-18(16(22)10-15(14)21)29(26,27)23-7-5-13(6-8-23)24-17-4-2-1-3-12(17)11-28-19(24)25/h1-4,9-10,13H,5-8,11H2.
What are the key properties of 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(5-chloro-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 1-[1-(5-chloro-2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).