[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate

C20H20ClNO5S — CID 32759546

IUPAC[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H20ClNO5S/c1-28(25,26)22-12-10-16(11-13-22)20(24)27-18-8-4-15(5-9-18)19(23)14-2-6-17(21)7-3-14/h2-9,16H,10-13H2,1H3
InChIKeyZQYSOFJLFZBFBM-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.15
Rot. Bonds5

About [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate

[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 32759546) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID32759546
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Name[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C20H20ClNO5S/c1-28(25,26)22-12-10-16(11-13-22)20(24)27-18-8-4-15(5-9-18)19(23)14-2-6-17(21)7-3-14/h2-9,16H,10-13H2,1H3
InChIKeyZQYSOFJLFZBFBM-UHFFFAOYSA-N
XLogP3.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 1-butylsulfonylpiperidine-4-carboxylate
CID 6473305
(4-benzoylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26361230
(4-propan-2-ylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 18228909
(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603261
(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603293
[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl] 1-methylsulfonylpiperidine-3-carboxylate
CID 43043816
1H-indazol-5-yl 1-methylsulfonylpiperidine-4-carboxylate
CID 175983862
(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 58649395
[4-(2,2-dicyanoethenyl)phenyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 3258391
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 16550879
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
(3,4-dimethylphenyl) 1-(2,3-dichlorophenyl)sulfonylpiperidine-4-carboxylate
CID 2683402

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 32759546) is [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is ZQYSOFJLFZBFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-28(25,26)22-12-10-16(11-13-22)20(24)27-18-8-4-15(5-9-18)19(23)14-2-6-17(21)7-3-14/h2-9,16H,10-13H2,1H3.
What are the key properties of [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate?
[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 32759546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).