4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride

C26H24ClF2NO4S — CID 177256759

IUPAC4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
SMILESO=C(C(OCc1cc(F)ccc1Cl)c1ccc(S(=O)(=O)F)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H24ClF2NO4S/c27-24-11-8-22(28)16-21(24)17-34-25(20-6-9-23(10-7-20)35(29,32)33)26(31)30-14-12-19(13-15-30)18-4-2-1-3-5-18/h1-11,16,19,25H,12-15,17H2
InChIKeyCCPUBLQMDVZOHW-UHFFFAOYSA-N
MW520.00 g/mol
LogP5.80
Rot. Bonds7

About 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride

4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride (PubChem CID 177256759) has the molecular formula C26H24ClF2NO4S and a molecular weight of 520.00 g/mol. Its IUPAC name is 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
PubChem CID177256759
Molecular FormulaC26H24ClF2NO4S
Molecular Weight520.00 g/mol
Exact Mass519.11
IUPAC Name4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
SMILESO=C(C(OCc1cc(F)ccc1Cl)c1ccc(S(=O)(=O)F)cc1)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H24ClF2NO4S/c27-24-11-8-22(28)16-21(24)17-34-25(20-6-9-23(10-7-20)35(29,32)33)26(31)30-14-12-19(13-15-30)18-4-2-1-3-5-18/h1-11,16,19,25H,12-15,17H2
InChIKeyCCPUBLQMDVZOHW-UHFFFAOYSA-N
XLogP5.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.00
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride 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 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride (CID 177256759) is 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride is O=C(C(OCc1cc(F)ccc1Cl)c1ccc(S(=O)(=O)F)cc1)N1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
The InChIKey is CCPUBLQMDVZOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2NO4S/c27-24-11-8-22(28)16-21(24)17-34-25(20-6-9-23(10-7-20)35(29,32)33)26(31)30-14-12-19(13-15-30)18-4-2-1-3-5-18/h1-11,16,19,25H,12-15,17H2.
What are the key properties of 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride?
4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride has a molecular weight of 520.00 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-chloro-5-fluorophenyl)methoxy]-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 177256759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).