(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate

C21H22ClNO3S — CID 58649395

IUPAC(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCCSc1ccc(OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-2-27-19-9-7-18(8-10-19)26-21(25)16-11-13-23(14-12-16)20(24)15-3-5-17(22)6-4-15/h3-10,16H,2,11-14H2,1H3
InChIKeyIZVSYCUTSOYAPO-UHFFFAOYSA-N
MW403.93 g/mol
LogP4.91
Rot. Bonds5

About (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate

(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate (PubChem CID 58649395) has the molecular formula C21H22ClNO3S and a molecular weight of 403.93 g/mol. Its IUPAC name is (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
PubChem CID58649395
Molecular FormulaC21H22ClNO3S
Molecular Weight403.93 g/mol
Exact Mass403.10
IUPAC Name(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate
SMILESCCSc1ccc(OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H22ClNO3S/c1-2-27-19-9-7-18(8-10-19)26-21(25)16-11-13-23(14-12-16)20(24)15-3-5-17(22)6-4-15/h3-10,16H,2,11-14H2,1H3
InChIKeyIZVSYCUTSOYAPO-UHFFFAOYSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate (CID 58649395) is (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate is CCSc1ccc(OC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
The InChIKey is IZVSYCUTSOYAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3S/c1-2-27-19-9-7-18(8-10-19)26-21(25)16-11-13-23(14-12-16)20(24)15-3-5-17(22)6-4-15/h3-10,16H,2,11-14H2,1H3.
What are the key properties of (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate?
(4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate has a molecular weight of 403.93 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfanylphenyl) 1-(4-chlorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 58649395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).