[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

C20H20F3NO5S — CID 2594840

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H20F3NO5S/c1-28-17-8-7-15(12-18(17)30(26,27)24-9-2-3-10-24)19(25)29-13-14-5-4-6-16(11-14)20(21,22)23/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyHEMHBVOVIKQWGJ-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.86
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate

[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2594840) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2594840
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H20F3NO5S/c1-28-17-8-7-15(12-18(17)30(26,27)24-9-2-3-10-24)19(25)29-13-14-5-4-6-16(11-14)20(21,22)23/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyHEMHBVOVIKQWGJ-UHFFFAOYSA-N
XLogP3.86
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 42980000
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 46689931
2-phenylethyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 17460667
[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517261
(3,3-dimethyl-2-oxobutyl) 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2691253
(2,5-dimethylphenyl)methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596357
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
(2-oxo-2-piperidin-1-ylethyl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509356
(3-fluoro-4-methoxyphenyl)methyl 3-(azepan-1-ylsulfonyl)benzoate
CID 2630800
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509351
(3-fluoro-4-methoxyphenyl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2630914
1-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 39382905

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate (CID 2594840) is [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is HEMHBVOVIKQWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-28-17-8-7-15(12-18(17)30(26,27)24-9-2-3-10-24)19(25)29-13-14-5-4-6-16(11-14)20(21,22)23/h4-8,11-12H,2-3,9-10,13H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate?
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 443.44 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2594840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).