2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

C22H24N2O5S — CID 38130980

IUPAC2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESN#Cc1ccc(OCCOC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H24N2O5S/c23-17-19-3-8-20(9-4-19)28-15-16-29-22(25)12-7-18-5-10-21(11-6-18)30(26,27)24-13-1-2-14-24/h3-6,8-11H,1-2,7,12-16H2
InChIKeyQDHOAWSHYUZWGC-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.90
Rot. Bonds9

About 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (PubChem CID 38130980) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
PubChem CID38130980
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESN#Cc1ccc(OCCOC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C22H24N2O5S/c23-17-19-3-8-20(9-4-19)28-15-16-29-22(25)12-7-18-5-10-21(11-6-18)30(26,27)24-13-1-2-14-24/h3-6,8-11H,1-2,7,12-16H2
InChIKeyQDHOAWSHYUZWGC-UHFFFAOYSA-N
XLogP2.90
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
2-(4-cyanophenoxy)ethyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151127
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 9323178
(4-cyanophenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2673301
2-(4-cyanophenoxy)ethyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 30066412
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
(4-cyanophenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2679350
[4-(4-cyanophenyl)phenyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4009983
2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2117828
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (CID 38130980) is 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is N#Cc1ccc(OCCOC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is QDHOAWSHYUZWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c23-17-19-3-8-20(9-4-19)28-15-16-29-22(25)12-7-18-5-10-21(11-6-18)30(26,27)24-13-1-2-14-24/h3-6,8-11H,1-2,7,12-16H2.
What are the key properties of 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 428.51 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 38130980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).