(2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate

C16H14F3NO4S — CID 2844843

IUPAC(2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c1-11-7-9-13(10-8-11)25(22,23)20-15(21)24-14(16(17,18)19)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,20,21)
InChIKeyGNGVGDGJZLEFRB-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.71
Rot. Bonds4

About (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate

(2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 2844843) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name(2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate
PubChem CID2844843
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name(2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OC(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO4S/c1-11-7-9-13(10-8-11)25(22,23)20-15(21)24-14(16(17,18)19)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,20,21)
InChIKeyGNGVGDGJZLEFRB-UHFFFAOYSA-N
XLogP3.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate 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 (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate (CID 2844843) is (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OC(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is GNGVGDGJZLEFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c1-11-7-9-13(10-8-11)25(22,23)20-15(21)24-14(16(17,18)19)12-5-3-2-4-6-12/h2-10,14H,1H3,(H,20,21).
What are the key properties of (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate?
(2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 373.35 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoro-1-phenylethyl) N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 2844843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).