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

C17H16F3NO4S — CID 7839583

IUPAC[2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4S/c1-12-6-8-14(9-7-12)26(23,24)21-10-16(22)25-11-13-4-2-3-5-15(13)17(18,19)20/h2-9,21H,10-11H2,1H3
InChIKeyQJOFTUUKBLEEDQ-UHFFFAOYSA-N
MW387.38 g/mol
LogP3.04
Rot. Bonds6

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

[2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7839583) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
PubChem CID7839583
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO4S/c1-12-6-8-14(9-7-12)26(23,24)21-10-16(22)25-11-13-4-2-3-5-15(13)17(18,19)20/h2-9,21H,10-11H2,1H3
InChIKeyQJOFTUUKBLEEDQ-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 [2-(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

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate (CID 7839583) is [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)OCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is QJOFTUUKBLEEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-12-6-8-14(9-7-12)26(23,24)21-10-16(22)25-11-13-4-2-3-5-15(13)17(18,19)20/h2-9,21H,10-11H2,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate?
[2-(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 [2-(trifluoromethyl)phenyl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7839583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).