1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine

C17H27FN2O2S — CID 97320479

IUPAC1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine
SMILESC[C@@H](CN(C)C1CCN(c2cccc(F)c2)CC1)CS(C)(=O)=O
InChIInChI=1S/C17H27FN2O2S/c1-14(13-23(3,21)22)12-19(2)16-7-9-20(10-8-16)17-6-4-5-15(18)11-17/h4-6,11,14,16H,7-10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyOIHNITDDSGSEPS-AWEZNQCLSA-N
MW342.48 g/mol
LogP2.41
Rot. Bonds6

About 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine

1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine (PubChem CID 97320479) has the molecular formula C17H27FN2O2S and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine
PubChem CID97320479
Molecular FormulaC17H27FN2O2S
Molecular Weight342.48 g/mol
Exact Mass342.18
IUPAC Name1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine
SMILESC[C@@H](CN(C)C1CCN(c2cccc(F)c2)CC1)CS(C)(=O)=O
InChIInChI=1S/C17H27FN2O2S/c1-14(13-23(3,21)22)12-19(2)16-7-9-20(10-8-16)17-6-4-5-15(18)11-17/h4-6,11,14,16H,7-10,12-13H2,1-3H3/t14-/m0/s1
InChIKeyOIHNITDDSGSEPS-AWEZNQCLSA-N
XLogP2.41
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine?
The IUPAC name of 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine (CID 97320479) is 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine?
The canonical SMILES for 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine is C[C@@H](CN(C)C1CCN(c2cccc(F)c2)CC1)CS(C)(=O)=O.
What is the InChIKey of 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine?
The InChIKey is OIHNITDDSGSEPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27FN2O2S/c1-14(13-23(3,21)22)12-19(2)16-7-9-20(10-8-16)17-6-4-5-15(18)11-17/h4-6,11,14,16H,7-10,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine?
1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine has a molecular weight of 342.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-N-methyl-N-[(2S)-2-methyl-3-methylsulfonylpropyl]piperidin-4-amine is sourced from PubChem (CID 97320479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).