3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol

C16H24FN3O3S — CID 70729833

IUPAC3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CCN(CC3(O)CCNC3)CC2)c(F)c1
InChIInChI=1S/C16H24FN3O3S/c1-24(22,23)13-2-3-15(14(17)10-13)20-8-6-19(7-9-20)12-16(21)4-5-18-11-16/h2-3,10,18,21H,4-9,11-12H2,1H3
InChIKeyYEGAMKYWPKMGEG-UHFFFAOYSA-N
MW357.45 g/mol
LogP0.08
Rot. Bonds4

About 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol

3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol (PubChem CID 70729833) has the molecular formula C16H24FN3O3S and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol
PubChem CID70729833
Molecular FormulaC16H24FN3O3S
Molecular Weight357.45 g/mol
Exact Mass357.15
IUPAC Name3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CCN(CC3(O)CCNC3)CC2)c(F)c1
InChIInChI=1S/C16H24FN3O3S/c1-24(22,23)13-2-3-15(14(17)10-13)20-8-6-19(7-9-20)12-16(21)4-5-18-11-16/h2-3,10,18,21H,4-9,11-12H2,1H3
InChIKeyYEGAMKYWPKMGEG-UHFFFAOYSA-N
XLogP0.08
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol (CID 70729833) is 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol is CS(=O)(=O)c1ccc(N2CCN(CC3(O)CCNC3)CC2)c(F)c1.
What is the InChIKey of 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol?
The InChIKey is YEGAMKYWPKMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O3S/c1-24(22,23)13-2-3-15(14(17)10-13)20-8-6-19(7-9-20)12-16(21)4-5-18-11-16/h2-3,10,18,21H,4-9,11-12H2,1H3.
What are the key properties of 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol?
3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol has a molecular weight of 357.45 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 70729833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).