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

C21H23NO5S — CID 90618382

IUPAC1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1C
InChIInChI=1S/C21H23NO5S/c1-3-26-19-9-8-16(14-15(19)2)28(24,25)22-12-10-21(11-13-22)18-7-5-4-6-17(18)20(23)27-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyUAOGKFNZPYYZQO-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.24
Rot. Bonds4

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

1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 90618382) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID90618382
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCCOc1ccc(S(=O)(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1C
InChIInChI=1S/C21H23NO5S/c1-3-26-19-9-8-16(14-15(19)2)28(24,25)22-12-10-21(11-13-22)18-7-5-4-6-17(18)20(23)27-21/h4-9,14H,3,10-13H2,1-2H3
InChIKeyUAOGKFNZPYYZQO-UHFFFAOYSA-N
XLogP3.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618417
1'-(4-methoxy-2-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618368
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 100671557
(2S)-4-(4-ethoxy-3-methylphenyl)sulfonyl-2-phenylmorpholine
CID 25281418
1'-(4-pyrrolidin-1-ylsulfonylbenzoyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 72719196
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629655
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631515
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
3-[4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyridazine
CID 122341352
(3S)-1'-(2,4-dichloro-5-methylphenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99903426
1'-(3,4-difluorophenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618769
(3R)-1'-(3-chloro-4-fluorophenyl)sulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99883028

Frequently Asked Questions

What is the IUPAC name of 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one (CID 90618382) is 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one is CCOc1ccc(S(=O)(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1C.
What is the InChIKey of 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is UAOGKFNZPYYZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-3-26-19-9-8-16(14-15(19)2)28(24,25)22-12-10-21(11-13-22)18-7-5-4-6-17(18)20(23)27-21/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 401.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-ethoxy-3-methylphenyl)sulfonylspiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 90618382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).