[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone

C16H22FN3O3S — CID 134374389

IUPAC[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCC(S(=O)c2ccc(F)cc2)C1)N1CCN[C@H](CO)C1
InChIInChI=1S/C16H22FN3O3S/c17-12-1-3-14(4-2-12)24(23)15-5-7-19(10-15)16(22)20-8-6-18-13(9-20)11-21/h1-4,13,15,18,21H,5-11H2/t13-,15?,24?/m0/s1
InChIKeyRDVZOIIHIGRTNF-ZDIAELGESA-N
MW355.44 g/mol
LogP0.39
Rot. Bonds3

About [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone

[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone (PubChem CID 134374389) has the molecular formula C16H22FN3O3S and a molecular weight of 355.44 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone
PubChem CID134374389
Molecular FormulaC16H22FN3O3S
Molecular Weight355.44 g/mol
Exact Mass355.14
IUPAC Name[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone
SMILESO=C(N1CCC(S(=O)c2ccc(F)cc2)C1)N1CCN[C@H](CO)C1
InChIInChI=1S/C16H22FN3O3S/c17-12-1-3-14(4-2-12)24(23)15-5-7-19(10-15)16(22)20-8-6-18-13(9-20)11-21/h1-4,13,15,18,21H,5-11H2/t13-,15?,24?/m0/s1
InChIKeyRDVZOIIHIGRTNF-ZDIAELGESA-N
XLogP0.39
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone (CID 134374389) is [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone is O=C(N1CCC(S(=O)c2ccc(F)cc2)C1)N1CCN[C@H](CO)C1.
What is the InChIKey of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone?
The InChIKey is RDVZOIIHIGRTNF-ZDIAELGESA-N. The full InChI is InChI=1S/C16H22FN3O3S/c17-12-1-3-14(4-2-12)24(23)15-5-7-19(10-15)16(22)20-8-6-18-13(9-20)11-21/h1-4,13,15,18,21H,5-11H2/t13-,15?,24?/m0/s1.
What are the key properties of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone?
[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[(3S)-3-(hydroxymethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134374389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).