1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C17H18N2O4S2 — CID 68531327

IUPAC1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccsc2)CC1
InChIInChI=1S/C17H18N2O4S2/c20-17-19(16-4-2-1-3-13(16)11-23-17)14-5-8-18(9-6-14)25(21,22)15-7-10-24-12-15/h1-4,7,10,12,14H,5-6,8-9,11H2
InChIKeyDIGGPYNYTFGYQA-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.06
Rot. Bonds3

About 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 68531327) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID68531327
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccsc2)CC1
InChIInChI=1S/C17H18N2O4S2/c20-17-19(16-4-2-1-3-13(16)11-23-17)14-5-8-18(9-6-14)25(21,22)15-7-10-24-12-15/h1-4,7,10,12,14H,5-6,8-9,11H2
InChIKeyDIGGPYNYTFGYQA-UHFFFAOYSA-N
XLogP3.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(Benzo[b]thiophene-3-sulfonyl)-piperidin-4-yl]-8-methyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
CID 11442097
1-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 11476184
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-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792767
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 68531327) is 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is O=C1OCc2ccccc2N1C1CCN(S(=O)(=O)c2ccsc2)CC1.
What is the InChIKey of 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is DIGGPYNYTFGYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c20-17-19(16-4-2-1-3-13(16)11-23-17)14-5-8-18(9-6-14)25(21,22)15-7-10-24-12-15/h1-4,7,10,12,14H,5-6,8-9,11H2.
What are the key properties of 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 378.48 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-thiophen-3-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 68531327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).