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

C17H23FN2O2S2 — CID 134373762

IUPAC[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
SMILESCSN1CCC(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O2S2/c1-23-20-10-6-13(7-11-20)17(21)19-9-8-16(12-19)24(22)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3
InChIKeyYKDRLVDMYKROMM-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.52
Rot. Bonds4

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

[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone (PubChem CID 134373762) has the molecular formula C17H23FN2O2S2 and a molecular weight of 370.52 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
PubChem CID134373762
Molecular FormulaC17H23FN2O2S2
Molecular Weight370.52 g/mol
Exact Mass370.12
IUPAC Name[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone
SMILESCSN1CCC(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H23FN2O2S2/c1-23-20-10-6-13(7-11-20)17(21)19-9-8-16(12-19)24(22)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3
InChIKeyYKDRLVDMYKROMM-UHFFFAOYSA-N
XLogP2.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone (CID 134373762) is [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone is CSN1CCC(C(=O)N2CCC(S(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
The InChIKey is YKDRLVDMYKROMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O2S2/c1-23-20-10-6-13(7-11-20)17(21)19-9-8-16(12-19)24(22)15-4-2-14(18)3-5-15/h2-5,13,16H,6-12H2,1H3.
What are the key properties of [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone?
[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone has a molecular weight of 370.52 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-(1-methylsulfanylpiperidin-4-yl)methanone is sourced from PubChem (CID 134373762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).