1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

C18H19ClFNO4S — CID 17491177

IUPAC1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H19ClFNO4S/c1-24-13-6-7-17(25-2)14(11-13)16-4-3-9-21(16)26(22,23)18-8-5-12(19)10-15(18)20/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyWKZOVLDDYURZHR-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.02
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine

1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (PubChem CID 17491177) has the molecular formula C18H19ClFNO4S and a molecular weight of 399.87 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
PubChem CID17491177
Molecular FormulaC18H19ClFNO4S
Molecular Weight399.87 g/mol
Exact Mass399.07
IUPAC Name1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
SMILESCOc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc(Cl)cc2F)c1
InChIInChI=1S/C18H19ClFNO4S/c1-24-13-6-7-17(25-2)14(11-13)16-4-3-9-21(16)26(22,23)18-8-5-12(19)10-15(18)20/h5-8,10-11,16H,3-4,9H2,1-2H3
InChIKeyWKZOVLDDYURZHR-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine (CID 17491177) is 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is COc1ccc(OC)c(C2CCCN2S(=O)(=O)c2ccc(Cl)cc2F)c1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
The InChIKey is WKZOVLDDYURZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO4S/c1-24-13-6-7-17(25-2)14(11-13)16-4-3-9-21(16)26(22,23)18-8-5-12(19)10-15(18)20/h5-8,10-11,16H,3-4,9H2,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine?
1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine has a molecular weight of 399.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine is sourced from PubChem (CID 17491177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).