1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

C21H21NO5S — CID 7260668

IUPAC1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C21H21NO5S/c1-15(23)16-6-8-17(9-7-16)28(25,26)22-12-10-21(11-13-22)14-19(24)18-4-2-3-5-20(18)27-21/h2-9H,10-14H2,1H3
InChIKeyQFDAJPSFBCNTKA-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.08
Rot. Bonds3

About 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 7260668) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID7260668
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1
InChIInChI=1S/C21H21NO5S/c1-15(23)16-6-8-17(9-7-16)28(25,26)22-12-10-21(11-13-22)14-19(24)18-4-2-3-5-20(18)27-21/h2-9H,10-14H2,1H3
InChIKeyQFDAJPSFBCNTKA-UHFFFAOYSA-N
XLogP3.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 7260668) is 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is CC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)cc1.
What is the InChIKey of 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is QFDAJPSFBCNTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-15(23)16-6-8-17(9-7-16)28(25,26)22-12-10-21(11-13-22)14-19(24)18-4-2-3-5-20(18)27-21/h2-9H,10-14H2,1H3.
What are the key properties of 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 399.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-acetylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 7260668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).