2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid

C14H13BrFNO4S2 — CID 59053393

IUPAC2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNO4S2/c15-10-3-4-13(12(16)8-10)23(20,21)17(9-14(18)19)6-5-11-2-1-7-22-11/h1-4,7-8H,5-6,9H2,(H,18,19)
InChIKeyPUTJDLZQMHBGCT-UHFFFAOYSA-N
MW422.30 g/mol
LogP2.97
Rot. Bonds7

About 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid

2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid (PubChem CID 59053393) has the molecular formula C14H13BrFNO4S2 and a molecular weight of 422.30 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
PubChem CID59053393
Molecular FormulaC14H13BrFNO4S2
Molecular Weight422.30 g/mol
Exact Mass420.95
IUPAC Name2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H13BrFNO4S2/c15-10-3-4-13(12(16)8-10)23(20,21)17(9-14(18)19)6-5-11-2-1-7-22-11/h1-4,7-8H,5-6,9H2,(H,18,19)
InChIKeyPUTJDLZQMHBGCT-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)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-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid (CID 59053393) is 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid is O=C(O)CN(CCc1cccs1)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
The InChIKey is PUTJDLZQMHBGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO4S2/c15-10-3-4-13(12(16)8-10)23(20,21)17(9-14(18)19)6-5-11-2-1-7-22-11/h1-4,7-8H,5-6,9H2,(H,18,19).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid?
2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid has a molecular weight of 422.30 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)sulfonyl-(2-thiophen-2-ylethyl)amino]acetic acid is sourced from PubChem (CID 59053393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).