[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate

C19H22FNO3S — CID 11371944

IUPAC[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
SMILESCN1CC[C@@H](c2ccc(F)cc2)[C@H](COS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H22FNO3S/c1-21-12-11-19(15-7-9-17(20)10-8-15)16(13-21)14-24-25(22,23)18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3/t16-,19-/m0/s1
InChIKeyPBAIXSPJFIKSQC-LPHOPBHVSA-N
MW363.45 g/mol
LogP3.27
Rot. Bonds5

About [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate

[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate (PubChem CID 11371944) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
PubChem CID11371944
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
SMILESCN1CC[C@@H](c2ccc(F)cc2)[C@H](COS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C19H22FNO3S/c1-21-12-11-19(15-7-9-17(20)10-8-15)16(13-21)14-24-25(22,23)18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3/t16-,19-/m0/s1
InChIKeyPBAIXSPJFIKSQC-LPHOPBHVSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate 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)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
The IUPAC name of [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate (CID 11371944) is [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate.
What is the SMILES notation for [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
The canonical SMILES for [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate is CN1CC[C@@H](c2ccc(F)cc2)[C@H](COS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
The InChIKey is PBAIXSPJFIKSQC-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H22FNO3S/c1-21-12-11-19(15-7-9-17(20)10-8-15)16(13-21)14-24-25(22,23)18-5-3-2-4-6-18/h2-10,16,19H,11-14H2,1H3/t16-,19-/m0/s1.
What are the key properties of [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
[(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate has a molecular weight of 363.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate is sourced from PubChem (CID 11371944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).