1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one

C20H21NO5S — CID 90618368

IUPAC1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c(C)c1
InChIInChI=1S/C20H21NO5S/c1-14-13-15(25-2)7-8-18(14)27(23,24)21-11-9-20(10-12-21)17-6-4-3-5-16(17)19(22)26-20/h3-8,13H,9-12H2,1-2H3
InChIKeyHBAZGVHFOKAOSZ-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.85
Rot. Bonds3

About 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one

1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 90618368) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID90618368
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c(C)c1
InChIInChI=1S/C20H21NO5S/c1-14-13-15(25-2)7-8-18(14)27(23,24)21-11-9-20(10-12-21)17-6-4-3-5-16(17)19(22)26-20/h3-8,13H,9-12H2,1-2H3
InChIKeyHBAZGVHFOKAOSZ-UHFFFAOYSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one (CID 90618368) is 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one is COc1ccc(S(=O)(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c(C)c1.
What is the InChIKey of 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is HBAZGVHFOKAOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-13-15(25-2)7-8-18(14)27(23,24)21-11-9-20(10-12-21)17-6-4-3-5-16(17)19(22)26-20/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 387.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 90618368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).