3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile

C14H16ClN3O2S — CID 137352251

IUPAC3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C14H16ClN3O2S/c15-13-3-1-11(2-4-13)12-7-18(8-12)21(19,20)14-5-6-17(9-14)10-16/h1-4,12,14H,5-9H2
InChIKeyWRCNLCVEVZQITB-UHFFFAOYSA-N
MW325.82 g/mol
LogP1.62
Rot. Bonds3

About 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile

3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile (PubChem CID 137352251) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile
PubChem CID137352251
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile
SMILESN#CN1CCC(S(=O)(=O)N2CC(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C14H16ClN3O2S/c15-13-3-1-11(2-4-13)12-7-18(8-12)21(19,20)14-5-6-17(9-14)10-16/h1-4,12,14H,5-9H2
InChIKeyWRCNLCVEVZQITB-UHFFFAOYSA-N
XLogP1.62
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile (CID 137352251) is 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile is N#CN1CCC(S(=O)(=O)N2CC(c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile?
The InChIKey is WRCNLCVEVZQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c15-13-3-1-11(2-4-13)12-7-18(8-12)21(19,20)14-5-6-17(9-14)10-16/h1-4,12,14H,5-9H2.
What are the key properties of 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile?
3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile has a molecular weight of 325.82 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)azetidin-1-yl]sulfonylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 137352251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).