phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate

C22H30N2O3S — CID 56510289

IUPACphenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate
SMILESCN(Cc1ccccc1)CC1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C22H30N2O3S/c1-23(18-20-8-4-2-5-9-20)19-21-12-14-24(15-13-21)16-17-28(25,26)27-22-10-6-3-7-11-22/h2-11,21H,12-19H2,1H3
InChIKeyVARMOFGYXPOTIV-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.24
Rot. Bonds9

About phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate

phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate (PubChem CID 56510289) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate
PubChem CID56510289
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Namephenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate
SMILESCN(Cc1ccccc1)CC1CCN(CCS(=O)(=O)Oc2ccccc2)CC1
InChIInChI=1S/C22H30N2O3S/c1-23(18-20-8-4-2-5-9-20)19-21-12-14-24(15-13-21)16-17-28(25,26)27-22-10-6-3-7-11-22/h2-11,21H,12-19H2,1H3
InChIKeyVARMOFGYXPOTIV-UHFFFAOYSA-N
XLogP3.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate (CID 56510289) is phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate is CN(Cc1ccccc1)CC1CCN(CCS(=O)(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate?
The InChIKey is VARMOFGYXPOTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-23(18-20-8-4-2-5-9-20)19-21-12-14-24(15-13-21)16-17-28(25,26)27-22-10-6-3-7-11-22/h2-11,21H,12-19H2,1H3.
What are the key properties of phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate?
phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate has a molecular weight of 402.56 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]ethanesulfonate is sourced from PubChem (CID 56510289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).