[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate

C15H21F2NO3S — CID 118280652

IUPAC[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate
SMILESC[C@@H](CS(=O)(=O)OC1CCN[C@@H](C(F)F)C1)c1ccccc1
InChIInChI=1S/C15H21F2NO3S/c1-11(12-5-3-2-4-6-12)10-22(19,20)21-13-7-8-18-14(9-13)15(16)17/h2-6,11,13-15,18H,7-10H2,1H3/t11-,13?,14+/m0/s1
InChIKeyOXBQKZGMWKOFOQ-JDZGAICCSA-N
MW333.40 g/mol
LogP2.52
Rot. Bonds6

About [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate

[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate (PubChem CID 118280652) has the molecular formula C15H21F2NO3S and a molecular weight of 333.40 g/mol. Its IUPAC name is [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate.

Molecular Properties

Compound Name[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate
PubChem CID118280652
Molecular FormulaC15H21F2NO3S
Molecular Weight333.40 g/mol
Exact Mass333.12
IUPAC Name[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate
SMILESC[C@@H](CS(=O)(=O)OC1CCN[C@@H](C(F)F)C1)c1ccccc1
InChIInChI=1S/C15H21F2NO3S/c1-11(12-5-3-2-4-6-12)10-22(19,20)21-13-7-8-18-14(9-13)15(16)17/h2-6,11,13-15,18H,7-10H2,1H3/t11-,13?,14+/m0/s1
InChIKeyOXBQKZGMWKOFOQ-JDZGAICCSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.52
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

(3R,4S)-4-(4-fluorophenyl)-3-(methylsulfonylmethyl)piperidine
CID 70209672
4-(4-Fluorophenyl)-3-(methylsulfonylmethyl)piperidine
CID 70209673
2,2,2-trifluoro-N-[(2-methylphenyl)-piperidin-4-ylmethyl]ethanesulfonamide
CID 70916221
[4-(4-Fluorophenyl)piperidin-3-yl]methyl methanesulfonate
CID 72532895
1-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]ethyl methanesulfonate
CID 87314743
[2-(4-Fluorophenyl)piperidin-4-yl] methanesulfonate
CID 87429913
[(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
piperidin-4-yl (2R)-4,4-difluoro-2-phenylbutane-1-sulfonate
CID 118280653
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]-N-methyl-1-phenylmethanesulfonamide
CID 135238485
[(2S,4R)-2-(4-fluorophenyl)piperidin-4-yl] methanesulfonate
CID 141284030
[(3R,4R)-4-fluoropiperidin-3-yl] phenylmethanesulfonate
CID 141399751

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate?
The IUPAC name of [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate (CID 118280652) is [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate.
What is the SMILES notation for [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate?
The canonical SMILES for [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate is C[C@@H](CS(=O)(=O)OC1CCN[C@@H](C(F)F)C1)c1ccccc1.
What is the InChIKey of [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate?
The InChIKey is OXBQKZGMWKOFOQ-JDZGAICCSA-N. The full InChI is InChI=1S/C15H21F2NO3S/c1-11(12-5-3-2-4-6-12)10-22(19,20)21-13-7-8-18-14(9-13)15(16)17/h2-6,11,13-15,18H,7-10H2,1H3/t11-,13?,14+/m0/s1.
What are the key properties of [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate?
[(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate has a molecular weight of 333.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(difluoromethyl)piperidin-4-yl] (2R)-2-phenylpropane-1-sulfonate is sourced from PubChem (CID 118280652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).