1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone

C18H24FN3O4S — CID 134373851

IUPAC1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)C[C@H]1CO
InChIInChI=1S/C18H24FN3O4S/c1-13(24)22-9-8-21(10-15(22)12-23)18(25)20-7-6-17(11-20)27(26)16-4-2-14(19)3-5-16/h2-5,15,17,23H,6-12H2,1H3/t15-,17?,27?/m0/s1
InChIKeyTUQOSDIHMIACOF-ZSBPGTKBSA-N
MW397.47 g/mol
LogP0.65
Rot. Bonds3

About 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone

1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone (PubChem CID 134373851) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
PubChem CID134373851
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)C[C@H]1CO
InChIInChI=1S/C18H24FN3O4S/c1-13(24)22-9-8-21(10-15(22)12-23)18(25)20-7-6-17(11-20)27(26)16-4-2-14(19)3-5-16/h2-5,15,17,23H,6-12H2,1H3/t15-,17?,27?/m0/s1
InChIKeyTUQOSDIHMIACOF-ZSBPGTKBSA-N
XLogP0.65
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone (CID 134373851) is 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)C[C@H]1CO.
What is the InChIKey of 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?
The InChIKey is TUQOSDIHMIACOF-ZSBPGTKBSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-13(24)22-9-8-21(10-15(22)12-23)18(25)20-7-6-17(11-20)27(26)16-4-2-14(19)3-5-16/h2-5,15,17,23H,6-12H2,1H3/t15-,17?,27?/m0/s1.
What are the key properties of 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone?
1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone has a molecular weight of 397.47 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-2-(hydroxymethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134373851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).