2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide

C21H20F2N2O5S — CID 90618159

IUPAC2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide
SMILESO=C1OC2(CCN(C(=O)CCNS(=O)(=O)c3c(F)cccc3F)CC2)c2ccccc21
InChIInChI=1S/C21H20F2N2O5S/c22-16-6-3-7-17(23)19(16)31(28,29)24-11-8-18(26)25-12-9-21(10-13-25)15-5-2-1-4-14(15)20(27)30-21/h1-7,24H,8-13H2
InChIKeyUEMSHCIPEIXHCC-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.32
Rot. Bonds5

About 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide

2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide (PubChem CID 90618159) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide
PubChem CID90618159
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide
SMILESO=C1OC2(CCN(C(=O)CCNS(=O)(=O)c3c(F)cccc3F)CC2)c2ccccc21
InChIInChI=1S/C21H20F2N2O5S/c22-16-6-3-7-17(23)19(16)31(28,29)24-11-8-18(26)25-12-9-21(10-13-25)15-5-2-1-4-14(15)20(27)30-21/h1-7,24H,8-13H2
InChIKeyUEMSHCIPEIXHCC-UHFFFAOYSA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-N-[3-oxo-3-(4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-yl)propyl]benzenesulfonamide
CID 90586128
N-[2-oxo-2-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)ethyl]benzamide
CID 90618254
1'-(2-phenoxyacetyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618073
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90589644
1'-[3-(3-phenylmethoxyphenyl)propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 121142392
N-benzhydryl-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 73168193
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 121153421
2-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119403723
1'-[2-(4-methoxyphenoxy)acetyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618226
1'-[3-(2,6-dichlorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 90618560
1'-(2-naphthalen-2-yloxyacetyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618218
1'-(5-bromofuran-2-carbonyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90618264

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide (CID 90618159) is 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide is O=C1OC2(CCN(C(=O)CCNS(=O)(=O)c3c(F)cccc3F)CC2)c2ccccc21.
What is the InChIKey of 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide?
The InChIKey is UEMSHCIPEIXHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c22-16-6-3-7-17(23)19(16)31(28,29)24-11-8-18(26)25-12-9-21(10-13-25)15-5-2-1-4-14(15)20(27)30-21/h1-7,24H,8-13H2.
What are the key properties of 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide?
2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide has a molecular weight of 450.46 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[3-oxo-3-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 90618159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).