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

C18H26FNO4S2 — CID 20898002

IUPAC(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)ccc1F
InChIInChI=1S/C18H26FNO4S2/c1-12-6-13(2)9-20(8-12)17-10-25(21,22)11-18(17)26(23,24)15-4-5-16(19)14(3)7-15/h4-5,7,12-13,17-18H,6,8-11H2,1-3H3/t12-,13+,17-,18-/m0/s1
InChIKeyIGVIVEDOZBIJHH-GGNLRSJOSA-N
MW403.54 g/mol
LogP2.05
Rot. Bonds3

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

(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide (PubChem CID 20898002) has the molecular formula C18H26FNO4S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide
PubChem CID20898002
Molecular FormulaC18H26FNO4S2
Molecular Weight403.54 g/mol
Exact Mass403.13
IUPAC Name(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide
SMILESCc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)ccc1F
InChIInChI=1S/C18H26FNO4S2/c1-12-6-13(2)9-20(8-12)17-10-25(21,22)11-18(17)26(23,24)15-4-5-16(19)14(3)7-15/h4-5,7,12-13,17-18H,6,8-11H2,1-3H3/t12-,13+,17-,18-/m0/s1
InChIKeyIGVIVEDOZBIJHH-GGNLRSJOSA-N
XLogP2.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)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-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide (CID 20898002) is (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide is Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2C[C@H](C)C[C@H](C)C2)ccc1F.
What is the InChIKey of (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
The InChIKey is IGVIVEDOZBIJHH-GGNLRSJOSA-N. The full InChI is InChI=1S/C18H26FNO4S2/c1-12-6-13(2)9-20(8-12)17-10-25(21,22)11-18(17)26(23,24)15-4-5-16(19)14(3)7-15/h4-5,7,12-13,17-18H,6,8-11H2,1-3H3/t12-,13+,17-,18-/m0/s1.
What are the key properties of (3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide?
(3S,4R)-3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-(4-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide has a molecular weight of 403.54 g/mol, XLogP of 2.05, 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-fluoro-3-methylphenyl)sulfonylthiolane 1,1-dioxide is sourced from PubChem (CID 20898002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).