2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C8H6Br2F3NO4S2 — CID 79258226

IUPAC2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2F3NO4S2/c9-5-1-4(7(10)19-5)20(17,18)14(2-6(15)16)3-8(11,12)13/h1H,2-3H2,(H,15,16)
InChIKeyYKXXVDGRHQBDGV-UHFFFAOYSA-N
MW461.08 g/mol
LogP2.91
Rot. Bonds5

About 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258226) has the molecular formula C8H6Br2F3NO4S2 and a molecular weight of 461.08 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258226
Molecular FormulaC8H6Br2F3NO4S2
Molecular Weight461.08 g/mol
Exact Mass458.81
IUPAC Name2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H6Br2F3NO4S2/c9-5-1-4(7(10)19-5)20(17,18)14(2-6(15)16)3-8(11,12)13/h1H,2-3H2,(H,15,16)
InChIKeyYKXXVDGRHQBDGV-UHFFFAOYSA-N
XLogP2.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.08
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid 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-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258226) is 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)S(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YKXXVDGRHQBDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2F3NO4S2/c9-5-1-4(7(10)19-5)20(17,18)14(2-6(15)16)3-8(11,12)13/h1H,2-3H2,(H,15,16).
What are the key properties of 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 461.08 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dibromothiophen-3-yl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).