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

C10H8BrClF3NO4S — CID 79265481

IUPAC2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClF3NO4S/c11-6-1-2-8(7(12)3-6)21(19,20)16(4-9(17)18)5-10(13,14)15/h1-3H,4-5H2,(H,17,18)
InChIKeyJZNCEXWVBOGIRE-UHFFFAOYSA-N
MW410.60 g/mol
LogP2.74
Rot. Bonds5

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

2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265481) has the molecular formula C10H8BrClF3NO4S and a molecular weight of 410.60 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265481
Molecular FormulaC10H8BrClF3NO4S
Molecular Weight410.60 g/mol
Exact Mass408.90
IUPAC Name2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H8BrClF3NO4S/c11-6-1-2-8(7(12)3-6)21(19,20)16(4-9(17)18)5-10(13,14)15/h1-3H,4-5H2,(H,17,18)
InChIKeyJZNCEXWVBOGIRE-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265481) is 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)S(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JZNCEXWVBOGIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF3NO4S/c11-6-1-2-8(7(12)3-6)21(19,20)16(4-9(17)18)5-10(13,14)15/h1-3H,4-5H2,(H,17,18).
What are the key properties of 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 410.60 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).