1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one

C16H21NO4S — CID 90618746

IUPAC1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCCCCS(=O)(=O)N1CCCC2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C16H21NO4S/c1-2-3-11-22(19,20)17-10-6-9-16(12-17)14-8-5-4-7-13(14)15(18)21-16/h4-5,7-8H,2-3,6,9-12H2,1H3
InChIKeyXNHSWUMCCRWLFO-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.28
Rot. Bonds4

About 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one

1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 90618746) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID90618746
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESCCCCS(=O)(=O)N1CCCC2(C1)OC(=O)c1ccccc12
InChIInChI=1S/C16H21NO4S/c1-2-3-11-22(19,20)17-10-6-9-16(12-17)14-8-5-4-7-13(14)15(18)21-16/h4-5,7-8H,2-3,6,9-12H2,1H3
InChIKeyXNHSWUMCCRWLFO-UHFFFAOYSA-N
XLogP2.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Morpholin-4-ylmethyl)-3-phenyl-2-benzofuran-1-one
CID 156435091
1'-(methylsulfonyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 76148778
N,N-dimethyl-3-oxo-3H-spiro[2-benzofuran-1,4'-piperidine]-1'-sulfonamide
CID 76148782
1'-((2,5-difluorobenzyl)sulfonyl)-3H-spiro[isobenzofuran-1,4'-piperidin]-3-one
CID 90618400
(3R)-1'-(cyclobutanecarbonyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99882983
(3R)-1'-methylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99903411
(R)-1'-(phenylsulfonyl)-3H-spiro[isobenzofuran-1,3'-piperidin]-3-one
CID 99903413
N-(benzenesulfonyl)-N-[[(1S)-1-methyl-3-oxo-2-benzofuran-1-yl]methyl]benzenesulfonamide
CID 132938846
Tert-butyl 4-[(1-methyl-3-oxo-2-benzofuran-1-yl)methyl]piperazine-1-carboxylate
CID 134959028
3-Methyl-3-(morpholin-4-ylmethyl)-2-benzofuran-1-one
CID 134959260
3-(Diethylaminomethyl)-3-methyl-2-benzofuran-1-one
CID 134967601
3-Methyl-3-(piperidin-1-ylmethyl)-2-benzofuran-1-one
CID 134967676

Frequently Asked Questions

What is the IUPAC name of 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one (CID 90618746) is 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one is CCCCS(=O)(=O)N1CCCC2(C1)OC(=O)c1ccccc12.
What is the InChIKey of 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is XNHSWUMCCRWLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-2-3-11-22(19,20)17-10-6-9-16(12-17)14-8-5-4-7-13(14)15(18)21-16/h4-5,7-8H,2-3,6,9-12H2,1H3.
What are the key properties of 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 323.41 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-butylsulfonylspiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 90618746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).