1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine

C13H18FNO4S2 — CID 71805709

IUPAC1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C13H18FNO4S2/c1-20(16,17)13-5-7-15(8-6-13)21(18,19)10-11-3-2-4-12(14)9-11/h2-4,9,13H,5-8,10H2,1H3
InChIKeySJLBFEBVJJLUPJ-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.16
Rot. Bonds4

About 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine

1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine (PubChem CID 71805709) has the molecular formula C13H18FNO4S2 and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine
PubChem CID71805709
Molecular FormulaC13H18FNO4S2
Molecular Weight335.42 g/mol
Exact Mass335.07
IUPAC Name1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine
SMILESCS(=O)(=O)C1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C13H18FNO4S2/c1-20(16,17)13-5-7-15(8-6-13)21(18,19)10-11-3-2-4-12(14)9-11/h2-4,9,13H,5-8,10H2,1H3
InChIKeySJLBFEBVJJLUPJ-UHFFFAOYSA-N
XLogP1.16
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine (CID 71805709) is 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine is CS(=O)(=O)C1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine?
The InChIKey is SJLBFEBVJJLUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S2/c1-20(16,17)13-5-7-15(8-6-13)21(18,19)10-11-3-2-4-12(14)9-11/h2-4,9,13H,5-8,10H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine?
1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine has a molecular weight of 335.42 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methylsulfonyl]-4-methylsulfonylpiperidine is sourced from PubChem (CID 71805709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).