[2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate

C20H20F3NO4S — CID 2511323

IUPAC[2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)18-10-3-2-7-16(18)14-28-19(25)15-8-6-9-17(13-15)29(26,27)24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyZMWQQPGXYKTARW-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.24
Rot. Bonds5

About [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate

[2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2511323) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate
PubChem CID2511323
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20F3NO4S/c21-20(22,23)18-10-3-2-7-16(18)14-28-19(25)15-8-6-9-17(13-15)29(26,27)24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14H2
InChIKeyZMWQQPGXYKTARW-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

1-(4-Trifluoromethylphenylacetyl)-4-(3-methoxycarbonyl-5-trifluoromethyl-phenylsulfonyl)piperazine
CID 24945235
(2-Cyanophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2640668
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
3-(Morpholine-4-sulfonyl)-benzoic acid 2-oxo-2-phenyl-ethyl ester
CID 1124162
Phenacyl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 1117953
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-Methoxycarbonylphenyl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2715851
Methyl 2-fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 3238512
(2-Oxocyclohexyl) 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3294241
(2-Oxocyclohexyl) 3-piperidin-1-ylsulfonylbenzoate
CID 3391826
Phenacyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 2346722

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate (CID 2511323) is [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate is O=C(OCc1ccccc1C(F)(F)F)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZMWQQPGXYKTARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c21-20(22,23)18-10-3-2-7-16(18)14-28-19(25)15-8-6-9-17(13-15)29(26,27)24-11-4-1-5-12-24/h2-3,6-10,13H,1,4-5,11-12,14H2.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 3-piperidin-1-ylsulfonylbenzoate?
[2-(trifluoromethyl)phenyl]methyl 3-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 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2511323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).