2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H12F3NO4S — CID 79258315

IUPAC2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4S/c1-8-2-4-9(5-3-8)20(18,19)15(6-10(16)17)7-11(12,13)14/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyYSCPPLZFAMUWLS-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.63
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258315) has the molecular formula C11H12F3NO4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258315
Molecular FormulaC11H12F3NO4S
Molecular Weight311.28 g/mol
Exact Mass311.04
IUPAC Name2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)cc1
InChIInChI=1S/C11H12F3NO4S/c1-8-2-4-9(5-3-8)20(18,19)15(6-10(16)17)7-11(12,13)14/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyYSCPPLZFAMUWLS-UHFFFAOYSA-N
XLogP1.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261963
2-[(3,5-difluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265453
2-[(2,6-difluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265452
2-[(4-chloro-2-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265464
2-[carboxymethyl-(4-fluorophenyl)sulfonylamino]acetic acid
CID 705727
2-[(2-methylpyrazol-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 104709691
4-methyl-N,N-diphenacylbenzenesulfonamide
CID 13015122
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257740
2-[(4-chloro-2-fluorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265480
2-[dimethylsulfamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258153
2-[methylsulfamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 114806576

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258315) is 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YSCPPLZFAMUWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO4S/c1-8-2-4-9(5-3-8)20(18,19)15(6-10(16)17)7-11(12,13)14/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 311.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).