1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one

C21H18F2N2O4S2 — CID 68528974

IUPAC1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C21H18F2N2O4S2/c22-16-9-14-12-29-21(26)25(18(14)11-17(16)23)15-5-7-24(8-6-15)31(27,28)20-10-13-3-1-2-4-19(13)30-20/h1-4,9-11,15H,5-8,12H2
InChIKeyQCMUZWYTSCWSTK-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.49
Rot. Bonds3

About 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one

1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (PubChem CID 68528974) has the molecular formula C21H18F2N2O4S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
PubChem CID68528974
Molecular FormulaC21H18F2N2O4S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Name1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1
InChIInChI=1S/C21H18F2N2O4S2/c22-16-9-14-12-29-21(26)25(18(14)11-17(16)23)15-5-7-24(8-6-15)31(27,28)20-10-13-3-1-2-4-19(13)30-20/h1-4,9-11,15H,5-8,12H2
InChIKeyQCMUZWYTSCWSTK-UHFFFAOYSA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

1-[1-(Benzo[b]thiophene-3-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11166261
1-[1-(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfonyl)-piperidin-4-yl]-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11408932
1-[1-(Benzo[b]thiophene-3-sulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11442097
1-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792667
1-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792681
1-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792794
1-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792796
1-[1-(2,6-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792838
1-[1-(2,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792846
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792922
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525246
6-fluoro-1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68526294

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (CID 68528974) is 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2cc3ccccc3s2)CC1.
What is the InChIKey of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The InChIKey is QCMUZWYTSCWSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S2/c22-16-9-14-12-29-21(26)25(18(14)11-17(16)23)15-5-7-24(8-6-15)31(27,28)20-10-13-3-1-2-4-19(13)30-20/h1-4,9-11,15H,5-8,12H2.
What are the key properties of 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one has a molecular weight of 464.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-2-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68528974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).