(4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C18H17ClFNO4S — CID 24513481

IUPAC(4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17ClFNO4S/c19-14-1-5-16(6-2-14)25-18(22)13-9-11-21(12-10-13)26(23,24)17-7-3-15(20)4-8-17/h1-8,13H,9-12H2
InChIKeyYXQMMKHRYQXXPZ-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.49
Rot. Bonds4

About (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

(4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24513481) has the molecular formula C18H17ClFNO4S and a molecular weight of 397.86 g/mol. Its IUPAC name is (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24513481
Molecular FormulaC18H17ClFNO4S
Molecular Weight397.86 g/mol
Exact Mass397.06
IUPAC Name(4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H17ClFNO4S/c19-14-1-5-16(6-2-14)25-18(22)13-9-11-21(12-10-13)26(23,24)17-7-3-15(20)4-8-17/h1-8,13H,9-12H2
InChIKeyYXQMMKHRYQXXPZ-UHFFFAOYSA-N
XLogP3.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.49
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-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 24513481) is (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(Oc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is YXQMMKHRYQXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO4S/c19-14-1-5-16(6-2-14)25-18(22)13-9-11-21(12-10-13)26(23,24)17-7-3-15(20)4-8-17/h1-8,13H,9-12H2.
What are the key properties of (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
(4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24513481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).