piperidin-3-ylmethyl phenylmethanesulfonate

C13H19NO3S — CID 141439040

IUPACpiperidin-3-ylmethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCC1CCCNC1
InChIInChI=1S/C13H19NO3S/c15-18(16,11-12-5-2-1-3-6-12)17-10-13-7-4-8-14-9-13/h1-3,5-6,13-14H,4,7-11H2
InChIKeyVDWKREWQVDSNJY-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.53
Rot. Bonds5

About piperidin-3-ylmethyl phenylmethanesulfonate

piperidin-3-ylmethyl phenylmethanesulfonate (PubChem CID 141439040) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is piperidin-3-ylmethyl phenylmethanesulfonate.

Molecular Properties

Compound Namepiperidin-3-ylmethyl phenylmethanesulfonate
PubChem CID141439040
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namepiperidin-3-ylmethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCC1CCCNC1
InChIInChI=1S/C13H19NO3S/c15-18(16,11-12-5-2-1-3-6-12)17-10-13-7-4-8-14-9-13/h1-3,5-6,13-14H,4,7-11H2
InChIKeyVDWKREWQVDSNJY-UHFFFAOYSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Fluorobenzyl)sulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91922032
2-[(3-Fluorobenzyl)sulfonyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91922033
2-(Benzylsulfonyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane
CID 91910497
N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)-1-phenylmethanesulfonamide
CID 16887668
3-Piperidinemethanol p-toluenesulfonate
CID 86616503
N-[2-(1-methylpiperidin-4-yl)ethyl]-1-phenylmethanesulfonamide
CID 50875556
[4-(4-Fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 72532895
1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate
CID 87314743
[(3S,4R)-4-(4-fluorophenyl)-3-methylpiperidin-3-yl]methyl methanesulfonate
CID 87553549
[(3S,4R)-4-[(4-fluorophenyl)methyl]piperidin-3-yl]methyl methanesulfonate
CID 87553550
[3-(4-Fluorophenyl)-1-(4-methylpiperidin-3-yl)propyl] methanesulfonate
CID 87973730
[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate
CID 118280652

Frequently Asked Questions

What is the IUPAC name of piperidin-3-ylmethyl phenylmethanesulfonate?
The IUPAC name of piperidin-3-ylmethyl phenylmethanesulfonate (CID 141439040) is piperidin-3-ylmethyl phenylmethanesulfonate.
What is the SMILES notation for piperidin-3-ylmethyl phenylmethanesulfonate?
The canonical SMILES for piperidin-3-ylmethyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCC1CCCNC1.
What is the InChIKey of piperidin-3-ylmethyl phenylmethanesulfonate?
The InChIKey is VDWKREWQVDSNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-18(16,11-12-5-2-1-3-6-12)17-10-13-7-4-8-14-9-13/h1-3,5-6,13-14H,4,7-11H2.
What are the key properties of piperidin-3-ylmethyl phenylmethanesulfonate?
piperidin-3-ylmethyl phenylmethanesulfonate has a molecular weight of 269.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-3-ylmethyl phenylmethanesulfonate is sourced from PubChem (CID 141439040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).