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

C23H30FNO3S — CID 18653695

IUPAC[(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate
SMILESCCCCCN1CC[C@@H](c2ccc(F)cc2)[C@@H](COS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H30FNO3S/c1-2-3-7-15-25-16-14-23(19-10-12-21(24)13-11-19)20(17-25)18-28-29(26,27)22-8-5-4-6-9-22/h4-6,8-13,20,23H,2-3,7,14-18H2,1H3/t20-,23+/m1/s1
InChIKeyOBUYSYRFNWTERI-OFNKIYASSA-N
MW419.56 g/mol
LogP4.83
Rot. Bonds9

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

[(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate (PubChem CID 18653695) has the molecular formula C23H30FNO3S and a molecular weight of 419.56 g/mol. Its IUPAC name is [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate
PubChem CID18653695
Molecular FormulaC23H30FNO3S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name[(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate
SMILESCCCCCN1CC[C@@H](c2ccc(F)cc2)[C@@H](COS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C23H30FNO3S/c1-2-3-7-15-25-16-14-23(19-10-12-21(24)13-11-19)20(17-25)18-28-29(26,27)22-8-5-4-6-9-22/h4-6,8-13,20,23H,2-3,7,14-18H2,1H3/t20-,23+/m1/s1
InChIKeyOBUYSYRFNWTERI-OFNKIYASSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-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 [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate?
The IUPAC name of [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate (CID 18653695) is [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate.
What is the SMILES notation for [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate?
The canonical SMILES for [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate is CCCCCN1CC[C@@H](c2ccc(F)cc2)[C@@H](COS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate?
The InChIKey is OBUYSYRFNWTERI-OFNKIYASSA-N. The full InChI is InChI=1S/C23H30FNO3S/c1-2-3-7-15-25-16-14-23(19-10-12-21(24)13-11-19)20(17-25)18-28-29(26,27)22-8-5-4-6-9-22/h4-6,8-13,20,23H,2-3,7,14-18H2,1H3/t20-,23+/m1/s1.
What are the key properties of [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate?
[(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate has a molecular weight of 419.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl benzenesulfonate is sourced from PubChem (CID 18653695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).