3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

C21H23ClFNO5S — CID 34778496

IUPAC3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFNO5S/c22-17-2-6-19(7-3-17)28-14-1-15-29-21(25)16-10-12-24(13-11-16)30(26,27)20-8-4-18(23)5-9-20/h2-9,16H,1,10-15H2
InChIKeyUWFOKMITPBNUAK-UHFFFAOYSA-N
MW455.94 g/mol
LogP3.89
Rot. Bonds8

About 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate

3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 34778496) has the molecular formula C21H23ClFNO5S and a molecular weight of 455.94 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID34778496
Molecular FormulaC21H23ClFNO5S
Molecular Weight455.94 g/mol
Exact Mass455.10
IUPAC Name3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
SMILESO=C(OCCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23ClFNO5S/c22-17-2-6-19(7-3-17)28-14-1-15-29-21(25)16-10-12-24(13-11-16)30(26,27)20-8-4-18(23)5-9-20/h2-9,16H,1,10-15H2
InChIKeyUWFOKMITPBNUAK-UHFFFAOYSA-N
XLogP3.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate (CID 34778496) is 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is O=C(OCCCOc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is UWFOKMITPBNUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5S/c22-17-2-6-19(7-3-17)28-14-1-15-29-21(25)16-10-12-24(13-11-16)30(26,27)20-8-4-18(23)5-9-20/h2-9,16H,1,10-15H2.
What are the key properties of 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate?
3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)propyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 34778496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).