methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate

C20H22FNO4S — CID 24863515

IUPACmethyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22FNO4S/c1-26-20(23)14-15-3-2-4-17(13-15)16-9-11-22(12-10-16)27(24,25)19-7-5-18(21)6-8-19/h2-8,13,16H,9-12,14H2,1H3
InChIKeyHTQVDRQDJLBCAE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.11
Rot. Bonds5

About methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate

methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate (PubChem CID 24863515) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate
PubChem CID24863515
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Namemethyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C20H22FNO4S/c1-26-20(23)14-15-3-2-4-17(13-15)16-9-11-22(12-10-16)27(24,25)19-7-5-18(21)6-8-19/h2-8,13,16H,9-12,14H2,1H3
InChIKeyHTQVDRQDJLBCAE-UHFFFAOYSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate 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 methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate (CID 24863515) is methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate is COC(=O)Cc1cccc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate?
The InChIKey is HTQVDRQDJLBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-26-20(23)14-15-3-2-4-17(13-15)16-9-11-22(12-10-16)27(24,25)19-7-5-18(21)6-8-19/h2-8,13,16H,9-12,14H2,1H3.
What are the key properties of methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate?
methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate has a molecular weight of 391.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]phenyl]acetate is sourced from PubChem (CID 24863515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).