2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

C18H20F3N3O6S — CID 55448562

IUPAC2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESO=C(Cn1ccc(C(F)(F)F)n1)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20F3N3O6S/c19-18(20,21)16-5-6-23(22-16)13-17(25)30-12-11-29-14-1-3-15(4-2-14)31(26,27)24-7-9-28-10-8-24/h1-6H,7-13H2
InChIKeyXXVDJUZSSNWNJS-UHFFFAOYSA-N
MW463.43 g/mol
LogP1.54
Rot. Bonds8

About 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate

2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 55448562) has the molecular formula C18H20F3N3O6S and a molecular weight of 463.43 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID55448562
Molecular FormulaC18H20F3N3O6S
Molecular Weight463.43 g/mol
Exact Mass463.10
IUPAC Name2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESO=C(Cn1ccc(C(F)(F)F)n1)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H20F3N3O6S/c19-18(20,21)16-5-6-23(22-16)13-17(25)30-12-11-29-14-1-3-15(4-2-14)31(26,27)24-7-9-28-10-8-24/h1-6H,7-13H2
InChIKeyXXVDJUZSSNWNJS-UHFFFAOYSA-N
XLogP1.54
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-morpholin-4-ylsulfonylphenoxy)ethyl cyclobutanecarboxylate
CID 55449133
3-(4-morpholin-4-ylsulfonylphenoxy)propanoic acid
CID 43314386
4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]sulfonylmorpholine
CID 34198649
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-(4-chlorophenyl)sulfanylacetate
CID 26970218
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 3-methylfuran-2-carboxylate
CID 27198916
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl (2S)-2-benzamidopropanoate
CID 55934865
2-(4-methylphenoxy)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2495575
2-(4-fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 7699330
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 1-methylindole-3-carboxylate
CID 26971853
2-(4-methoxyphenoxy)ethyl 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2652262
propan-2-yl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 60643569
N-(2-hydroxyethyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6491401

Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 55448562) is 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is O=C(Cn1ccc(C(F)(F)F)n1)OCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is XXVDJUZSSNWNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O6S/c19-18(20,21)16-5-6-23(22-16)13-17(25)30-12-11-29-14-1-3-15(4-2-14)31(26,27)24-7-9-28-10-8-24/h1-6H,7-13H2.
What are the key properties of 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate?
2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 463.43 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylsulfonylphenoxy)ethyl 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 55448562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).