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

C11H11ClF3NO4S — CID 79261963

IUPAC2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO4S/c1-7-2-3-9(8(12)4-7)21(19,20)16(5-10(17)18)6-11(13,14)15/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyATCJSQOSIWIRCT-UHFFFAOYSA-N
MW345.73 g/mol
LogP2.29
Rot. Bonds5

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

2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79261963) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79261963
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c(Cl)c1
InChIInChI=1S/C11H11ClF3NO4S/c1-7-2-3-9(8(12)4-7)21(19,20)16(5-10(17)18)6-11(13,14)15/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyATCJSQOSIWIRCT-UHFFFAOYSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79261963) is 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)CC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is ATCJSQOSIWIRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c1-7-2-3-9(8(12)4-7)21(19,20)16(5-10(17)18)6-11(13,14)15/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 345.73 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79261963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).