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

C19H19FN2O4S — CID 58792681

IUPAC1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O4S/c20-15-5-7-17(8-6-15)27(24,25)21-11-9-16(10-12-21)22-18-4-2-1-3-14(18)13-26-19(22)23/h1-8,16H,9-13H2
InChIKeyCOINKXCTJWKVPN-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.14
Rot. Bonds3

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

1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 58792681) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID58792681
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O4S/c20-15-5-7-17(8-6-15)27(24,25)21-11-9-16(10-12-21)22-18-4-2-1-3-14(18)13-26-19(22)23/h1-8,16H,9-13H2
InChIKeyCOINKXCTJWKVPN-UHFFFAOYSA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 58792681) is 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is COINKXCTJWKVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c20-15-5-7-17(8-6-15)27(24,25)21-11-9-16(10-12-21)22-18-4-2-1-3-14(18)13-26-19(22)23/h1-8,16H,9-13H2.
What are the key properties of 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 390.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).