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

C21H18F2N2O4S2 — CID 68528724

IUPAC1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H18F2N2O4S2/c22-16-9-13-11-29-21(26)25(18(13)10-17(16)23)14-5-7-24(8-6-14)31(27,28)20-12-30-19-4-2-1-3-15(19)20/h1-4,9-10,12,14H,5-8,11H2
InChIKeyIRJAWWQSDDHTEY-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.49
Rot. Bonds3

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

1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (PubChem CID 68528724) has the molecular formula C21H18F2N2O4S2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
PubChem CID68528724
Molecular FormulaC21H18F2N2O4S2
Molecular Weight464.52 g/mol
Exact Mass464.07
IUPAC Name1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1
InChIInChI=1S/C21H18F2N2O4S2/c22-16-9-13-11-29-21(26)25(18(13)10-17(16)23)14-5-7-24(8-6-14)31(27,28)20-12-30-19-4-2-1-3-15(19)20/h1-4,9-10,12,14H,5-8,11H2
InChIKeyIRJAWWQSDDHTEY-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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one (CID 68528724) is 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(F)c(F)cc2N1C1CCN(S(=O)(=O)c2csc3ccccc23)CC1.
What is the InChIKey of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
The InChIKey is IRJAWWQSDDHTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4S2/c22-16-9-13-11-29-21(26)25(18(13)10-17(16)23)14-5-7-24(8-6-14)31(27,28)20-12-30-19-4-2-1-3-15(19)20/h1-4,9-10,12,14H,5-8,11H2.
What are the key properties of 1-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one?
1-[1-(1-benzothiophen-3-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-3-ylsulfonyl)piperidin-4-yl]-6,7-difluoro-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68528724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).