4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine

C21H26FNO3S — CID 16884314

IUPAC4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26FNO3S/c22-20-7-9-21(10-8-20)26-15-4-16-27(24,25)23-13-11-19(12-14-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17H2
InChIKeyRCHBWLUPSGNSBR-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.88
Rot. Bonds8

About 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine

4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine (PubChem CID 16884314) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine
PubChem CID16884314
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H26FNO3S/c22-20-7-9-21(10-8-20)26-15-4-16-27(24,25)23-13-11-19(12-14-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17H2
InChIKeyRCHBWLUPSGNSBR-UHFFFAOYSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine?
The IUPAC name of 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine (CID 16884314) is 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine?
The canonical SMILES for 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine is O=S(=O)(CCCOc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine?
The InChIKey is RCHBWLUPSGNSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO3S/c22-20-7-9-21(10-8-20)26-15-4-16-27(24,25)23-13-11-19(12-14-23)17-18-5-2-1-3-6-18/h1-3,5-10,19H,4,11-17H2.
What are the key properties of 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine?
4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine has a molecular weight of 391.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[3-(4-fluorophenoxy)propylsulfonyl]piperidine is sourced from PubChem (CID 16884314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).