(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide

C17H24FNO4S2 — CID 20897900

IUPAC(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide
SMILESC[C@@H]1C[C@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO4S2/c1-12-7-13(2)9-19(8-12)16-10-24(20,21)11-17(16)25(22,23)15-5-3-14(18)4-6-15/h3-6,12-13,16-17H,7-11H2,1-2H3/t12-,13+,16-,17-/m0/s1
InChIKeyFMGZPDIIJMQGLJ-RMHZUWNSSA-N
MW389.51 g/mol
LogP1.74
Rot. Bonds3

About (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide

(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 20897900) has the molecular formula C17H24FNO4S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide
PubChem CID20897900
Molecular FormulaC17H24FNO4S2
Molecular Weight389.51 g/mol
Exact Mass389.11
IUPAC Name(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide
SMILESC[C@@H]1C[C@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO4S2/c1-12-7-13(2)9-19(8-12)16-10-24(20,21)11-17(16)25(22,23)15-5-3-14(18)4-6-15/h3-6,12-13,16-17H,7-11H2,1-2H3/t12-,13+,16-,17-/m0/s1
InChIKeyFMGZPDIIJMQGLJ-RMHZUWNSSA-N
XLogP1.74
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide 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 (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide (CID 20897900) is (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide is C[C@@H]1C[C@H](C)CN([C@H]2CS(=O)(=O)C[C@@H]2S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is FMGZPDIIJMQGLJ-RMHZUWNSSA-N. The full InChI is InChI=1S/C17H24FNO4S2/c1-12-7-13(2)9-19(8-12)16-10-24(20,21)11-17(16)25(22,23)15-5-3-14(18)4-6-15/h3-6,12-13,16-17H,7-11H2,1-2H3/t12-,13+,16-,17-/m0/s1.
What are the key properties of (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 389.51 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluorophenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20897900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).