3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

C18H29FN2O2S — CID 95717164

IUPAC3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCC[C@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C18H29FN2O2S/c1-20(2)24(22,23)14-4-13-21-12-3-5-17(15-21)7-6-16-8-10-18(19)11-9-16/h8-11,17H,3-7,12-15H2,1-2H3/t17-/m1/s1
InChIKeyVWHZZHLOCPVLTP-QGZVFWFLSA-N
MW356.51 g/mol
LogP2.75
Rot. Bonds8

About 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 95717164) has the molecular formula C18H29FN2O2S and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID95717164
Molecular FormulaC18H29FN2O2S
Molecular Weight356.51 g/mol
Exact Mass356.19
IUPAC Name3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1CCC[C@H](CCc2ccc(F)cc2)C1
InChIInChI=1S/C18H29FN2O2S/c1-20(2)24(22,23)14-4-13-21-12-3-5-17(15-21)7-6-16-8-10-18(19)11-9-16/h8-11,17H,3-7,12-15H2,1-2H3/t17-/m1/s1
InChIKeyVWHZZHLOCPVLTP-QGZVFWFLSA-N
XLogP2.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 95717164) is 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCN1CCC[C@H](CCc2ccc(F)cc2)C1.
What is the InChIKey of 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is VWHZZHLOCPVLTP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H29FN2O2S/c1-20(2)24(22,23)14-4-13-21-12-3-5-17(15-21)7-6-16-8-10-18(19)11-9-16/h8-11,17H,3-7,12-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 356.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 95717164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).