ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C22H26FNO4S — CID 13094253

IUPACethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2cc(F)ccc2C)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H26FNO4S/c1-4-28-21(25)22(20-15-18(23)8-7-17(20)3)11-13-24(14-12-22)29(26,27)19-9-5-16(2)6-10-19/h5-10,15H,4,11-14H2,1-3H3
InChIKeyZHGRQJWTLZJPNH-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.73
Rot. Bonds5

About ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 13094253) has the molecular formula C22H26FNO4S and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID13094253
Molecular FormulaC22H26FNO4S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Nameethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2cc(F)ccc2C)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H26FNO4S/c1-4-28-21(25)22(20-15-18(23)8-7-17(20)3)11-13-24(14-12-22)29(26,27)19-9-5-16(2)6-10-19/h5-10,15H,4,11-14H2,1-3H3
InChIKeyZHGRQJWTLZJPNH-UHFFFAOYSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 13094253) is ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)C1(c2cc(F)ccc2C)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ZHGRQJWTLZJPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S/c1-4-28-21(25)22(20-15-18(23)8-7-17(20)3)11-13-24(14-12-22)29(26,27)19-9-5-16(2)6-10-19/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-fluoro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 13094253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).