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

C19H22FNO3S — CID 10286985

IUPAC[4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
SMILESCN1CCC(c2ccc(F)cc2)C(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
InChIKeyPBAIXSPJFIKSQC-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.27
Rot. Bonds5

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

[4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate (PubChem CID 10286985) has the molecular formula C19H22FNO3S and a molecular weight of 363.45 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
PubChem CID10286985
Molecular FormulaC19H22FNO3S
Molecular Weight363.45 g/mol
Exact Mass363.13
IUPAC Name[4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate
SMILESCN1CCC(c2ccc(F)cc2)C(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
InChIKeyPBAIXSPJFIKSQC-UHFFFAOYSA-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'}

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Related Compounds

trans-(-)-4-(4-Fluorophenyl)-1-methyl-3-((4-toluenesulfonyloxy)methyl)piperidine
CID 9951646
trans 1-Benzyl-4-(4-fluorophenyl)-3-methylsulfonatepiperidine
CID 11314912
Paroxetine Impurity 61
CID 21594632
[(3R,4R)-1-benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 11188086
(3-Methyl-3-azabicyclo[3.3.1]nonan-9-yl) 4-methylbenzenesulfonate
CID 2802923
[(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
CID 163674926
{3-Benzyl-1-[(5-fluoro-2-methylphenyl)sulfonyl]-3-piperidinyl}methanol
CID 45189526
{3-Benzyl-1-[(2,4-difluorophenyl)sulfonyl]-3-piperidinyl}methanol
CID 45210574
((3S,4R)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl)methyl benzenesulfonate
CID 11371944
[4-(4-Fluorophenyl)-1-formylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
CID 12985731
[1-Benzyl-4-(4-fluorophenyl)piperidin-3-yl]methyl benzenesulfonate
CID 17870145
[(3S,4R)-4-(4-fluorophenyl)-1-methyl-3-piperidyl]methyl 4-methylbenzenesulfonate
CID 17931959

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
The IUPAC name of [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate (CID 10286985) is [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate.
What is the SMILES notation for [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
The canonical SMILES for [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate is CN1CCC(c2ccc(F)cc2)C(COS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
The InChIKey is PBAIXSPJFIKSQC-UHFFFAOYSA-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.
What are the key properties of [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate?
[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 [4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl benzenesulfonate is sourced from PubChem (CID 10286985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).