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

C21H24ClNO5S — CID 38130843

IUPAC2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO5S/c22-18-6-8-19(9-7-18)27-15-16-28-21(24)12-5-17-3-10-20(11-4-17)29(25,26)23-13-1-2-14-23/h3-4,6-11H,1-2,5,12-16H2
InChIKeyQOTGANNLNVLNCB-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.68
Rot. Bonds9

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

2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (PubChem CID 38130843) has the molecular formula C21H24ClNO5S and a molecular weight of 437.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
PubChem CID38130843
Molecular FormulaC21H24ClNO5S
Molecular Weight437.95 g/mol
Exact Mass437.11
IUPAC Name2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCOc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClNO5S/c22-18-6-8-19(9-7-18)27-15-16-28-21(24)12-5-17-3-10-20(11-4-17)29(25,26)23-13-1-2-14-23/h3-4,6-11H,1-2,5,12-16H2
InChIKeyQOTGANNLNVLNCB-UHFFFAOYSA-N
XLogP3.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 9323178
(4-chlorophenyl) 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7900849
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442455
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-(4-chlorophenyl)sulfanylacetate
CID 26970218
4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]sulfonylmorpholine
CID 34198649
2-(4-bromophenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2117828
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-chlorophenoxy)acetamide
CID 1010577

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (CID 38130843) is 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is QOTGANNLNVLNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO5S/c22-18-6-8-19(9-7-18)27-15-16-28-21(24)12-5-17-3-10-20(11-4-17)29(25,26)23-13-1-2-14-23/h3-4,6-11H,1-2,5,12-16H2.
What are the key properties of 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 437.95 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 38130843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).