2-piperidin-2-ylethyl phenylmethanesulfonate

C14H21NO3S — CID 140997924

IUPAC2-piperidin-2-ylethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCC1CCCCN1
InChIInChI=1S/C14H21NO3S/c16-19(17,12-13-6-2-1-3-7-13)18-11-9-14-8-4-5-10-15-14/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyQPNUJIIWRIWGJK-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.07
Rot. Bonds6

About 2-piperidin-2-ylethyl phenylmethanesulfonate

2-piperidin-2-ylethyl phenylmethanesulfonate (PubChem CID 140997924) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-piperidin-2-ylethyl phenylmethanesulfonate.

Molecular Properties

Compound Name2-piperidin-2-ylethyl phenylmethanesulfonate
PubChem CID140997924
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name2-piperidin-2-ylethyl phenylmethanesulfonate
SMILESO=S(=O)(Cc1ccccc1)OCCC1CCCCN1
InChIInChI=1S/C14H21NO3S/c16-19(17,12-13-6-2-1-3-7-13)18-11-9-14-8-4-5-10-15-14/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyQPNUJIIWRIWGJK-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.07
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

1-(4-fluorophenyl)-N-piperidin-4-ylmethanesulfonamide
CID 43603334
[4-(4-Fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 72532895
[2-(4-Fluorophenyl)piperidin-4-yl] methanesulfonate
CID 87429913
1-(3-fluorophenyl)-N-piperidin-4-ylmethanesulfonamide
CID 118165133
[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate
CID 118280652
[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
CID 141284030
[(3R,4R)-4-fluoropiperidin-3-yl] phenylmethanesulfonate
CID 141399751
[(3S,4R)-3-fluoropiperidin-4-yl] phenylmethanesulfonate
CID 141432375
[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 59215184
2-[1-[(4-Fluorophenyl)methylsulfonyl]piperidin-2-yl]ethanol
CID 60958149
1-(4-fluorophenyl)-N-((1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)methyl)methanesulfonamide
CID 91813031
[1-[(4-Fluorophenyl)methylsulfonyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963486

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-2-ylethyl phenylmethanesulfonate?
The IUPAC name of 2-piperidin-2-ylethyl phenylmethanesulfonate (CID 140997924) is 2-piperidin-2-ylethyl phenylmethanesulfonate.
What is the SMILES notation for 2-piperidin-2-ylethyl phenylmethanesulfonate?
The canonical SMILES for 2-piperidin-2-ylethyl phenylmethanesulfonate is O=S(=O)(Cc1ccccc1)OCCC1CCCCN1.
What is the InChIKey of 2-piperidin-2-ylethyl phenylmethanesulfonate?
The InChIKey is QPNUJIIWRIWGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c16-19(17,12-13-6-2-1-3-7-13)18-11-9-14-8-4-5-10-15-14/h1-3,6-7,14-15H,4-5,8-12H2.
What are the key properties of 2-piperidin-2-ylethyl phenylmethanesulfonate?
2-piperidin-2-ylethyl phenylmethanesulfonate has a molecular weight of 283.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-2-ylethyl phenylmethanesulfonate is sourced from PubChem (CID 140997924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).