1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile

C16H18FN3O3S — CID 134374368

IUPAC1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C16H18FN3O3S/c17-13-1-3-14(4-2-13)24(22,23)15-6-8-20(11-15)16(21)19-7-5-12(9-18)10-19/h1-4,12,15H,5-8,10-11H2
InChIKeyFKIYZDYBJTWVQI-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.64
Rot. Bonds2

About 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile

1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile (PubChem CID 134374368) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
PubChem CID134374368
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile
SMILESN#CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)C1
InChIInChI=1S/C16H18FN3O3S/c17-13-1-3-14(4-2-13)24(22,23)15-6-8-20(11-15)16(21)19-7-5-12(9-18)10-19/h1-4,12,15H,5-8,10-11H2
InChIKeyFKIYZDYBJTWVQI-UHFFFAOYSA-N
XLogP1.64
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile (CID 134374368) is 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile is N#CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile?
The InChIKey is FKIYZDYBJTWVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c17-13-1-3-14(4-2-13)24(22,23)15-6-8-20(11-15)16(21)19-7-5-12(9-18)10-19/h1-4,12,15H,5-8,10-11H2.
What are the key properties of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile?
1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile has a molecular weight of 351.40 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 134374368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).