[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C17H23FN2O5S — CID 134374406

IUPAC[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(O)(CO)CC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O5S/c18-13-1-3-14(4-2-13)26(24,25)15-5-8-20(11-15)16(22)19-9-6-17(23,12-21)7-10-19/h1-4,15,21,23H,5-12H2
InChIKeyNAEZRRQCEOXOJY-UHFFFAOYSA-N
MW386.45 g/mol
LogP0.61
Rot. Bonds3

About [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 134374406) has the molecular formula C17H23FN2O5S and a molecular weight of 386.45 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID134374406
Molecular FormulaC17H23FN2O5S
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESO=C(N1CCC(O)(CO)CC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H23FN2O5S/c18-13-1-3-14(4-2-13)26(24,25)15-5-8-20(11-15)16(22)19-9-6-17(23,12-21)7-10-19/h1-4,15,21,23H,5-12H2
InChIKeyNAEZRRQCEOXOJY-UHFFFAOYSA-N
XLogP0.61
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 134374406) is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is O=C(N1CCC(O)(CO)CC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is NAEZRRQCEOXOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O5S/c18-13-1-3-14(4-2-13)26(24,25)15-5-8-20(11-15)16(22)19-9-6-17(23,12-21)7-10-19/h1-4,15,21,23H,5-12H2.
What are the key properties of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 386.45 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 134374406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).