2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid

C9H12BrNO5S2 — CID 54969348

IUPAC2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO5S2/c1-16-5-4-11(6-8(12)13)18(14,15)9-3-2-7(10)17-9/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyCEDZJLGLIRUCTM-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.23
Rot. Bonds7

About 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid

2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 54969348) has the molecular formula C9H12BrNO5S2 and a molecular weight of 358.24 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
PubChem CID54969348
Molecular FormulaC9H12BrNO5S2
Molecular Weight358.24 g/mol
Exact Mass356.93
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO5S2/c1-16-5-4-11(6-8(12)13)18(14,15)9-3-2-7(10)17-9/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyCEDZJLGLIRUCTM-UHFFFAOYSA-N
XLogP1.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid (CID 54969348) is 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is CEDZJLGLIRUCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO5S2/c1-16-5-4-11(6-8(12)13)18(14,15)9-3-2-7(10)17-9/h2-3H,4-6H2,1H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid?
2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 358.24 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 54969348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).