2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one

C17H25NO3S — CID 47039161

IUPAC2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC(CCc2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C17H25NO3S/c1-14(22(2,20)21)17(19)18-12-10-16(11-13-18)9-8-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3
InChIKeyOTTJLQRQPFUQMI-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.29
Rot. Bonds5

About 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one

2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one (PubChem CID 47039161) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
PubChem CID47039161
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCC(CCc2ccccc2)CC1)S(C)(=O)=O
InChIInChI=1S/C17H25NO3S/c1-14(22(2,20)21)17(19)18-12-10-16(11-13-18)9-8-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3
InChIKeyOTTJLQRQPFUQMI-UHFFFAOYSA-N
XLogP2.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-amino-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119276186
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95301170
N,N-dimethyl-2-[4-(2-phenylethyl)piperidin-1-yl]sulfonylpropanamide
CID 86819902
cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylethyl)piperidin-1-yl]butan-2-yl]benzamide
CID 33309510
4-[2-(4-tert-butylphenyl)ethyl]piperidine-1-carboxylic acid
CID 174516040
2-[1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55464987
3-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119949251
3-[4-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 35951602

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one (CID 47039161) is 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one is CC(C(=O)N1CCC(CCc2ccccc2)CC1)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is OTTJLQRQPFUQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-14(22(2,20)21)17(19)18-12-10-16(11-13-18)9-8-15-6-4-3-5-7-15/h3-7,14,16H,8-13H2,1-2H3.
What are the key properties of 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one?
2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 47039161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).