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

C20H21FN2O6S2 — CID 68526294

IUPAC6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(F)ccc32)CC1
InChIInChI=1S/C20H21FN2O6S2/c1-30(25,26)18-4-2-3-5-19(18)31(27,28)22-10-8-16(9-11-22)23-17-7-6-15(21)12-14(17)13-29-20(23)24/h2-7,12,16H,8-11,13H2,1H3
InChIKeyIBIPHNMRKDFPOR-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.54
Rot. Bonds4

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

6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 68526294) has the molecular formula C20H21FN2O6S2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID68526294
Molecular FormulaC20H21FN2O6S2
Molecular Weight468.53 g/mol
Exact Mass468.08
IUPAC Name6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(F)ccc32)CC1
InChIInChI=1S/C20H21FN2O6S2/c1-30(25,26)18-4-2-3-5-19(18)31(27,28)22-10-8-16(9-11-22)23-17-7-6-15(21)12-14(17)13-29-20(23)24/h2-7,12,16H,8-11,13H2,1H3
InChIKeyIBIPHNMRKDFPOR-UHFFFAOYSA-N
XLogP2.54
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 68526294) is 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(N2C(=O)OCc3cc(F)ccc32)CC1.
What is the InChIKey of 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is IBIPHNMRKDFPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O6S2/c1-30(25,26)18-4-2-3-5-19(18)31(27,28)22-10-8-16(9-11-22)23-17-7-6-15(21)12-14(17)13-29-20(23)24/h2-7,12,16H,8-11,13H2,1H3.
What are the key properties of 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 468.53 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68526294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).