2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid

C9H12ClNO5S2 — CID 59820139

IUPAC2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid
SMILESCN(CCOCC(=O)O)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H12ClNO5S2/c1-11(4-5-16-6-8(12)13)18(14,15)9-3-2-7(10)17-9/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyYGHJGUKNVJSULA-UHFFFAOYSA-N
MW313.78 g/mol
LogP1.12
Rot. Bonds7

About 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid

2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid (PubChem CID 59820139) has the molecular formula C9H12ClNO5S2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid
PubChem CID59820139
Molecular FormulaC9H12ClNO5S2
Molecular Weight313.78 g/mol
Exact Mass312.98
IUPAC Name2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid
SMILESCN(CCOCC(=O)O)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H12ClNO5S2/c1-11(4-5-16-6-8(12)13)18(14,15)9-3-2-7(10)17-9/h2-3H,4-6H2,1H3,(H,12,13)
InChIKeyYGHJGUKNVJSULA-UHFFFAOYSA-N
XLogP1.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid (CID 59820139) is 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid is CN(CCOCC(=O)O)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid?
The InChIKey is YGHJGUKNVJSULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO5S2/c1-11(4-5-16-6-8(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-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid?
2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid has a molecular weight of 313.78 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]ethoxy]acetic acid is sourced from PubChem (CID 59820139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).