1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

C19H17F2NO4S — CID 90618400

IUPAC1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)c2ccccc21
InChIInChI=1S/C19H17F2NO4S/c20-14-5-6-17(21)13(11-14)12-27(24,25)22-9-7-19(8-10-22)16-4-2-1-3-15(16)18(23)26-19/h1-6,11H,7-10,12H2
InChIKeyBVSUFWPDAADECL-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.96
Rot. Bonds3

About 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 90618400) has the molecular formula C19H17F2NO4S and a molecular weight of 393.41 g/mol. Its IUPAC name is 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID90618400
Molecular FormulaC19H17F2NO4S
Molecular Weight393.41 g/mol
Exact Mass393.08
IUPAC Name1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)c2ccccc21
InChIInChI=1S/C19H17F2NO4S/c20-14-5-6-17(21)13(11-14)12-27(24,25)22-9-7-19(8-10-22)16-4-2-1-3-15(16)18(23)26-19/h1-6,11H,7-10,12H2
InChIKeyBVSUFWPDAADECL-UHFFFAOYSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one (CID 90618400) is 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is O=C1OC2(CCN(S(=O)(=O)Cc3cc(F)ccc3F)CC2)c2ccccc21.
What is the InChIKey of 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is BVSUFWPDAADECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4S/c20-14-5-6-17(21)13(11-14)12-27(24,25)22-9-7-19(8-10-22)16-4-2-1-3-15(16)18(23)26-19/h1-6,11H,7-10,12H2.
What are the key properties of 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 393.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2,5-difluorophenyl)methylsulfonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 90618400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).