1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C19H16N2O6S — CID 90618417

IUPAC1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c2ccccc21
InChIInChI=1S/C19H16N2O6S/c22-17-13-3-1-2-4-14(13)19(27-17)7-9-21(10-8-19)28(24,25)12-5-6-16-15(11-12)20-18(23)26-16/h1-6,11H,7-10H2,(H,20,23)
InChIKeyOJINOFKXNNKZIF-UHFFFAOYSA-N
MW400.41 g/mol
LogP1.97
Rot. Bonds2

About 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 90618417) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID90618417
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c2ccccc21
InChIInChI=1S/C19H16N2O6S/c22-17-13-3-1-2-4-14(13)19(27-17)7-9-21(10-8-19)28(24,25)12-5-6-16-15(11-12)20-18(23)26-16/h1-6,11H,7-10H2,(H,20,23)
InChIKeyOJINOFKXNNKZIF-UHFFFAOYSA-N
XLogP1.97
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 90618417) is 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(S(=O)(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c2ccccc21.
What is the InChIKey of 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is OJINOFKXNNKZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c22-17-13-3-1-2-4-14(13)19(27-17)7-9-21(10-8-19)28(24,25)12-5-6-16-15(11-12)20-18(23)26-16/h1-6,11H,7-10H2,(H,20,23).
What are the key properties of 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 400.41 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 90618417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).