[3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine

C19H23FN2O3S — CID 168861415

IUPAC[3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine
SMILESCS(=O)(=O)N1C[C@@H](Oc2cccc(CN)c2)C[C@@H](c2ccccc2F)C1
InChIInChI=1S/C19H23FN2O3S/c1-26(23,24)22-12-15(18-7-2-3-8-19(18)20)10-17(13-22)25-16-6-4-5-14(9-16)11-21/h2-9,15,17H,10-13,21H2,1H3/t15-,17+/m1/s1
InChIKeyZHZZVMJSAQPBTQ-WBVHZDCISA-N
MW378.47 g/mol
LogP2.48
Rot. Bonds5

About [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine

[3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine (PubChem CID 168861415) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine.

Molecular Properties

Compound Name[3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine
PubChem CID168861415
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC Name[3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine
SMILESCS(=O)(=O)N1C[C@@H](Oc2cccc(CN)c2)C[C@@H](c2ccccc2F)C1
InChIInChI=1S/C19H23FN2O3S/c1-26(23,24)22-12-15(18-7-2-3-8-19(18)20)10-17(13-22)25-16-6-4-5-14(9-16)11-21/h2-9,15,17H,10-13,21H2,1H3/t15-,17+/m1/s1
InChIKeyZHZZVMJSAQPBTQ-WBVHZDCISA-N
XLogP2.48
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine?
The IUPAC name of [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine (CID 168861415) is [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine.
What is the SMILES notation for [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine?
The canonical SMILES for [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine is CS(=O)(=O)N1C[C@@H](Oc2cccc(CN)c2)C[C@@H](c2ccccc2F)C1.
What is the InChIKey of [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine?
The InChIKey is ZHZZVMJSAQPBTQ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-26(23,24)22-12-15(18-7-2-3-8-19(18)20)10-17(13-22)25-16-6-4-5-14(9-16)11-21/h2-9,15,17H,10-13,21H2,1H3/t15-,17+/m1/s1.
What are the key properties of [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine?
[3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine has a molecular weight of 378.47 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S,5S)-5-(2-fluorophenyl)-1-methylsulfonylpiperidin-3-yl]oxyphenyl]methanamine is sourced from PubChem (CID 168861415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).