3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine

C20H24FNO5S2 — CID 72718852

IUPAC3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine
SMILESO=S(=O)(c1ccc(F)cc1)C1CCCN(S(=O)(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C20H24FNO5S2/c21-17-9-11-19(12-10-17)29(25,26)20-8-4-13-22(16-20)28(23,24)15-5-14-27-18-6-2-1-3-7-18/h1-3,6-7,9-12,20H,4-5,8,13-16H2
InChIKeyNVIIBCBHMOBVJN-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.86
Rot. Bonds8

About 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine

3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine (PubChem CID 72718852) has the molecular formula C20H24FNO5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine
PubChem CID72718852
Molecular FormulaC20H24FNO5S2
Molecular Weight441.55 g/mol
Exact Mass441.11
IUPAC Name3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine
SMILESO=S(=O)(c1ccc(F)cc1)C1CCCN(S(=O)(=O)CCCOc2ccccc2)C1
InChIInChI=1S/C20H24FNO5S2/c21-17-9-11-19(12-10-17)29(25,26)20-8-4-13-22(16-20)28(23,24)15-5-14-27-18-6-2-1-3-7-18/h1-3,6-7,9-12,20H,4-5,8,13-16H2
InChIKeyNVIIBCBHMOBVJN-UHFFFAOYSA-N
XLogP2.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.86
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-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine (CID 72718852) is 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine is O=S(=O)(c1ccc(F)cc1)C1CCCN(S(=O)(=O)CCCOc2ccccc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine?
The InChIKey is NVIIBCBHMOBVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5S2/c21-17-9-11-19(12-10-17)29(25,26)20-8-4-13-22(16-20)28(23,24)15-5-14-27-18-6-2-1-3-7-18/h1-3,6-7,9-12,20H,4-5,8,13-16H2.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine?
3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine has a molecular weight of 441.55 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-1-(3-phenoxypropylsulfonyl)piperidine is sourced from PubChem (CID 72718852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).