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

C16H20FNO3S2 — CID 134374159

IUPAC[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S2/c17-13-1-3-14(4-2-13)23(20,21)15-5-8-18(11-15)16(19)12-6-9-22-10-7-12/h1-4,12,15H,5-11H2
InChIKeyNRFRXQCDKWUYBA-UHFFFAOYSA-N
MW357.47 g/mol
LogP2.34
Rot. Bonds3

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

[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone (PubChem CID 134374159) has the molecular formula C16H20FNO3S2 and a molecular weight of 357.47 g/mol. Its IUPAC name is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone
PubChem CID134374159
Molecular FormulaC16H20FNO3S2
Molecular Weight357.47 g/mol
Exact Mass357.09
IUPAC Name[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S2/c17-13-1-3-14(4-2-13)23(20,21)15-5-8-18(11-15)16(19)12-6-9-22-10-7-12/h1-4,12,15H,5-11H2
InChIKeyNRFRXQCDKWUYBA-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone (CID 134374159) is [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone is O=C(C1CCSCC1)N1CCC(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone?
The InChIKey is NRFRXQCDKWUYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S2/c17-13-1-3-14(4-2-13)23(20,21)15-5-8-18(11-15)16(19)12-6-9-22-10-7-12/h1-4,12,15H,5-11H2.
What are the key properties of [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone?
[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone has a molecular weight of 357.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 134374159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).