[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone

C17H23FN2O3S2 — CID 134374282

IUPAC[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
SMILESCSN1CCC(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O3S2/c1-24-20-10-6-13(7-11-20)17(21)19-9-8-16(12-19)25(22,23)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3
InChIKeyJJINOQUHPUDSGH-UHFFFAOYSA-N
MW386.51 g/mol
LogP2.19
Rot. Bonds4

About [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone

[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone (PubChem CID 134374282) has the molecular formula C17H23FN2O3S2 and a molecular weight of 386.51 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
PubChem CID134374282
Molecular FormulaC17H23FN2O3S2
Molecular Weight386.51 g/mol
Exact Mass386.11
IUPAC Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
SMILESCSN1CCC(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O3S2/c1-24-20-10-6-13(7-11-20)17(21)19-9-8-16(12-19)25(22,23)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3
InChIKeyJJINOQUHPUDSGH-UHFFFAOYSA-N
XLogP2.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone (CID 134374282) is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone is CSN1CCC(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
The InChIKey is JJINOQUHPUDSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3S2/c1-24-20-10-6-13(7-11-20)17(21)19-9-8-16(12-19)25(22,23)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3.
What are the key properties of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone has a molecular weight of 386.51 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone is sourced from PubChem (CID 134374282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).