2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

C21H23F2NO5S — CID 55394636

IUPAC2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1
InChIInChI=1S/C21H23F2NO5S/c1-15-3-2-4-18(13-15)28-11-12-29-21(25)16-7-9-24(10-8-16)30(26,27)20-14-17(22)5-6-19(20)23/h2-6,13-14,16H,7-12H2,1H3
InChIKeyJDALYMUZQCXZFL-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.30
Rot. Bonds7

About 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate

2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 55394636) has the molecular formula C21H23F2NO5S and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID55394636
Molecular FormulaC21H23F2NO5S
Molecular Weight439.48 g/mol
Exact Mass439.13
IUPAC Name2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1
InChIInChI=1S/C21H23F2NO5S/c1-15-3-2-4-18(13-15)28-11-12-29-21(25)16-7-9-24(10-8-16)30(26,27)20-14-17(22)5-6-19(20)23/h2-6,13-14,16H,7-12H2,1H3
InChIKeyJDALYMUZQCXZFL-UHFFFAOYSA-N
XLogP3.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-methylphenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 4796881
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
2-(3-methylphenoxy)ethyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2506192
1-(2-fluorophenyl)sulfonyl-N-[3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 27040123
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55460078
(3-methyl-1,2-oxazol-5-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 33075196
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
2-(4-fluorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24685401
(6-methoxynaphthalen-2-yl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55554776
(6-chloro-3-pyridinyl)methyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 34160582
1-(2,4-difluorophenyl)sulfonyl-4-[3-(3-methylphenoxy)propyl]piperazine
CID 8771570
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 27793157

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate (CID 55394636) is 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is JDALYMUZQCXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO5S/c1-15-3-2-4-18(13-15)28-11-12-29-21(25)16-7-9-24(10-8-16)30(26,27)20-14-17(22)5-6-19(20)23/h2-6,13-14,16H,7-12H2,1H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate?
2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55394636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).