4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile

C17H14ClFN2O2S — CID 55627831

IUPAC4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O2S/c18-14-6-3-13(11-20)17(10-14)24(22,23)21-9-1-2-16(21)12-4-7-15(19)8-5-12/h3-8,10,16H,1-2,9H2
InChIKeyCSFWLEPDOFEFGW-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.88
Rot. Bonds3

About 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile

4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 55627831) has the molecular formula C17H14ClFN2O2S and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID55627831
Molecular FormulaC17H14ClFN2O2S
Molecular Weight364.83 g/mol
Exact Mass364.04
IUPAC Name4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1c1ccc(F)cc1
InChIInChI=1S/C17H14ClFN2O2S/c18-14-6-3-13(11-20)17(10-14)24(22,23)21-9-1-2-16(21)12-4-7-15(19)8-5-12/h3-8,10,16H,1-2,9H2
InChIKeyCSFWLEPDOFEFGW-UHFFFAOYSA-N
XLogP3.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile (CID 55627831) is 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1c1ccc(F)cc1.
What is the InChIKey of 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is CSFWLEPDOFEFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O2S/c18-14-6-3-13(11-20)17(10-14)24(22,23)21-9-1-2-16(21)12-4-7-15(19)8-5-12/h3-8,10,16H,1-2,9H2.
What are the key properties of 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile?
4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 364.83 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 55627831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).