1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

C20H20F2N2O4S — CID 58792689

IUPAC1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3c(F)cccc3F)CC1)C(=O)OC2
InChIInChI=1S/C20H20F2N2O4S/c1-13-4-2-5-14-12-28-20(25)24(18(13)14)15-8-10-23(11-9-15)29(26,27)19-16(21)6-3-7-17(19)22/h2-7,15H,8-12H2,1H3
InChIKeyABGHQGFSSRNXLM-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.58
Rot. Bonds3

About 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one

1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (PubChem CID 58792689) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
PubChem CID58792689
Molecular FormulaC20H20F2N2O4S
Molecular Weight422.45 g/mol
Exact Mass422.11
IUPAC Name1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
SMILESCc1cccc2c1N(C1CCN(S(=O)(=O)c3c(F)cccc3F)CC1)C(=O)OC2
InChIInChI=1S/C20H20F2N2O4S/c1-13-4-2-5-14-12-28-20(25)24(18(13)14)15-8-10-23(11-9-15)29(26,27)19-16(21)6-3-7-17(19)22/h2-7,15H,8-12H2,1H3
InChIKeyABGHQGFSSRNXLM-UHFFFAOYSA-N
XLogP3.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5-Dimethylamino-naphthalene-1-sulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11306131
8-Methyl-1-[1-(naphthalene-1-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11430512
1-[1-(2,5-Dimethoxy-benzenesulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11464995
1'-(4-fluorophenyl)sulfonylspiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 155902705
8-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11282441
6-chloro-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11294460
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one
CID 11452457
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11476184
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 11774074
N-(4-fluoro-3-methylphenyl)-1-methyl-2-oxo-4H-3,1-benzoxazine-6-sulfonamide
CID 57385413
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792667
6-methyl-1-[1-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792668

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one (CID 58792689) is 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is Cc1cccc2c1N(C1CCN(S(=O)(=O)c3c(F)cccc3F)CC1)C(=O)OC2.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
The InChIKey is ABGHQGFSSRNXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-13-4-2-5-14-12-28-20(25)24(18(13)14)15-8-10-23(11-9-15)29(26,27)19-16(21)6-3-7-17(19)22/h2-7,15H,8-12H2,1H3.
What are the key properties of 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one?
1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one has a molecular weight of 422.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-8-methyl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 58792689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).