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

C19H17Cl2FN2O4S — CID 58792780

IUPAC6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H17Cl2FN2O4S/c20-13-1-4-18-12(9-13)11-28-19(25)24(18)14-5-7-23(8-6-14)29(26,27)15-2-3-17(22)16(21)10-15/h1-4,9-10,14H,5-8,11H2
InChIKeyVPJYSGATWDHIOR-UHFFFAOYSA-N
MW459.33 g/mol
LogP4.44
Rot. Bonds3

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

6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792780) has the molecular formula C19H17Cl2FN2O4S and a molecular weight of 459.33 g/mol. Its IUPAC name is 6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792780
Molecular FormulaC19H17Cl2FN2O4S
Molecular Weight459.33 g/mol
Exact Mass458.03
IUPAC Name6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H17Cl2FN2O4S/c20-13-1-4-18-12(9-13)11-28-19(25)24(18)14-5-7-23(8-6-14)29(26,27)15-2-3-17(22)16(21)10-15/h1-4,9-10,14H,5-8,11H2
InChIKeyVPJYSGATWDHIOR-UHFFFAOYSA-N
XLogP4.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 54.44
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-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792780) is 6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Cl)ccc2N1C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is VPJYSGATWDHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O4S/c20-13-1-4-18-12(9-13)11-28-19(25)24(18)14-5-7-23(8-6-14)29(26,27)15-2-3-17(22)16(21)10-15/h1-4,9-10,14H,5-8,11H2.
What are the key properties of 6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 459.33 g/mol, XLogP of 4.44, 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-(3-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).