[3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate

C17H16F3NO4S — CID 2129318

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO4S/c1-12-5-7-15(8-6-12)26(23,24)21-10-16(22)25-11-13-3-2-4-14(9-13)17(18,19)20/h2-9,21H,10-11H2,1H3
InChIKeyJGFVZURLVHFAIR-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.04
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate

[3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 2129318) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID2129318
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H16F3NO4S/c1-12-5-7-15(8-6-12)26(23,24)21-10-16(22)25-11-13-3-2-4-14(9-13)17(18,19)20/h2-9,21H,10-11H2,1H3
InChIKeyJGFVZURLVHFAIR-UHFFFAOYSA-N
XLogP3.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-P-Tosylglycine benzyl ester
CID 273360
O-benzyl-L-valine toluene-p-sulphonate
CID 11567066
O-benzylglycine toluene-p-sulphonate
CID 6451311
O-Benzyl-L-alanine toluene-p-sulphonate
CID 3084877
2-bromobenzyl N-[(4-methylphenyl)sulfonyl]glycinate
CID 2233922
(2-fluorophenyl)methyl (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 2485757
CID 11024199
CID 11024199
D-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CID 2802425
Benzyl 2-(benzylsulfonylamino)acetate
CID 32122649
L-Alanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)
CID 2802424
L-Valine benzyl ester p-toluenesulfonate salt
CID 22565047
benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate
CID 134918641

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 2129318) is [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is JGFVZURLVHFAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-12-5-7-15(8-6-12)26(23,24)21-10-16(22)25-11-13-3-2-4-14(9-13)17(18,19)20/h2-9,21H,10-11H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
[3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 387.38 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 2129318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).