(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide

C15H20FNO4S2 — CID 20897863

IUPAC(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S2/c16-12-4-6-13(7-5-12)23(20,21)15-11-22(18,19)10-14(15)17-8-2-1-3-9-17/h4-7,14-15H,1-3,8-11H2/t14-,15-/m0/s1
InChIKeyDBFOIQWUGXFJRE-GJZGRUSLSA-N
MW361.46 g/mol
LogP1.25
Rot. Bonds3

About (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide

(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide (PubChem CID 20897863) has the molecular formula C15H20FNO4S2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
PubChem CID20897863
Molecular FormulaC15H20FNO4S2
Molecular Weight361.46 g/mol
Exact Mass361.08
IUPAC Name(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide
SMILESO=S1(=O)C[C@H](N2CCCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S2/c16-12-4-6-13(7-5-12)23(20,21)15-11-22(18,19)10-14(15)17-8-2-1-3-9-17/h4-7,14-15H,1-3,8-11H2/t14-,15-/m0/s1
InChIKeyDBFOIQWUGXFJRE-GJZGRUSLSA-N
XLogP1.25
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide (CID 20897863) is (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide is O=S1(=O)C[C@H](N2CCCCC2)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
The InChIKey is DBFOIQWUGXFJRE-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20FNO4S2/c16-12-4-6-13(7-5-12)23(20,21)15-11-22(18,19)10-14(15)17-8-2-1-3-9-17/h4-7,14-15H,1-3,8-11H2/t14-,15-/m0/s1.
What are the key properties of (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide?
(3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide has a molecular weight of 361.46 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-fluorophenyl)sulfonyl-4-piperidin-1-ylthiolane 1,1-dioxide is sourced from PubChem (CID 20897863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).