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

C21H19FN2O4S2 — CID 68530858

IUPAC1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H19FN2O4S2/c22-15-5-6-18-14(11-15)12-28-21(25)24(18)16-7-9-23(10-8-16)30(26,27)20-13-29-19-4-2-1-3-17(19)20/h1-6,11,13,16H,7-10,12H2
InChIKeyQRFFHPDCUWULRE-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.35
Rot. Bonds3

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

1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one (PubChem CID 68530858) has the molecular formula C21H19FN2O4S2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
PubChem CID68530858
Molecular FormulaC21H19FN2O4S2
Molecular Weight446.53 g/mol
Exact Mass446.08
IUPAC Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H19FN2O4S2/c22-15-5-6-18-14(11-15)12-28-21(25)24(18)16-7-9-23(10-8-16)30(26,27)20-13-29-19-4-2-1-3-17(19)20/h1-6,11,13,16H,7-10,12H2
InChIKeyQRFFHPDCUWULRE-UHFFFAOYSA-N
XLogP4.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 11166261
CID 11166261
CID 11408932
CID 11408932
CID 11442097
CID 11442097
CID 58792667
CID 58792667
CID 58792681
CID 58792681
CID 58792794
CID 58792794
CID 58792796
CID 58792796
CID 58792846
CID 58792846
CID 58792922
CID 58792922
CID 68525246
CID 68525246
CID 68526294
CID 68526294
CID 68527364
CID 68527364

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one (CID 68530858) is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)ccc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
The InChIKey is QRFFHPDCUWULRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S2/c22-15-5-6-18-14(11-15)12-28-21(25)24(18)16-7-9-23(10-8-16)30(26,27)20-13-29-19-4-2-1-3-17(19)20/h1-6,11,13,16H,7-10,12H2.
What are the key properties of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one?
1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one has a molecular weight of 446.53 g/mol, XLogP of 4.35, 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-3-ylsulfonyl)piperidin-4-yl]-6-fluoro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68530858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).