[2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate

C20H20F3NO4S — CID 2557252

IUPAC[2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)18-7-3-2-6-16(18)14-28-19(25)15-8-10-17(11-9-15)29(26,27)24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2
InChIKeyIAXUEZWUWPPBOH-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.24
Rot. Bonds5

About [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate

[2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 2557252) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID2557252
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)18-7-3-2-6-16(18)14-28-19(25)15-8-10-17(11-9-15)29(26,27)24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2
InChIKeyIAXUEZWUWPPBOH-UHFFFAOYSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640668
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
(4-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
Methyl 4-[4-(piperidinosulfonyl)phenyl]-5-(trifluoromethyl)-2-thiophenecarboxylate
CID 2811106
[2-[(Dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
CID 2997781
Methyl 2-fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 3238512

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate (CID 2557252) is [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccccc1C(F)(F)F)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is IAXUEZWUWPPBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)18-7-3-2-6-16(18)14-28-19(25)15-8-10-17(11-9-15)29(26,27)24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate?
[2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 427.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2557252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).