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

C8H9Br2NO4S2 — CID 54900321

IUPAC2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO4S2/c1-2-11(4-7(12)13)17(14,15)5-3-6(9)16-8(5)10/h3H,2,4H2,1H3,(H,12,13)
InChIKeyJASUYHIXAHVQOA-UHFFFAOYSA-N
MW407.11 g/mol
LogP2.37
Rot. Bonds5

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

2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid (PubChem CID 54900321) has the molecular formula C8H9Br2NO4S2 and a molecular weight of 407.11 g/mol. Its IUPAC name is 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid
PubChem CID54900321
Molecular FormulaC8H9Br2NO4S2
Molecular Weight407.11 g/mol
Exact Mass404.83
IUPAC Name2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid
SMILESCCN(CC(=O)O)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C8H9Br2NO4S2/c1-2-11(4-7(12)13)17(14,15)5-3-6(9)16-8(5)10/h3H,2,4H2,1H3,(H,12,13)
InChIKeyJASUYHIXAHVQOA-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid?
The IUPAC name of 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid (CID 54900321) is 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid.
What is the SMILES notation for 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid?
The canonical SMILES for 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid is CCN(CC(=O)O)S(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid?
The InChIKey is JASUYHIXAHVQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2NO4S2/c1-2-11(4-7(12)13)17(14,15)5-3-6(9)16-8(5)10/h3H,2,4H2,1H3,(H,12,13).
What are the key properties of 2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid?
2-[(2,5-dibromothiophen-3-yl)sulfonyl-ethylamino]acetic acid has a molecular weight of 407.11 g/mol, XLogP of 2.37, 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-ethylamino]acetic acid is sourced from PubChem (CID 54900321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).