2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid

C12H16N2O6S2 — CID 119349966

IUPAC2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(OCCSCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H16N2O6S2/c13-22(18,19)10-3-1-9(2-4-10)20-5-6-21-8-11(15)14-7-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)(H2,13,18,19)
InChIKeyMLWJJAZJYHPWJV-UHFFFAOYSA-N
MW348.40 g/mol
LogP-0.35
Rot. Bonds9

About 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid

2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid (PubChem CID 119349966) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid
PubChem CID119349966
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid
SMILESNS(=O)(=O)c1ccc(OCCSCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H16N2O6S2/c13-22(18,19)10-3-1-9(2-4-10)20-5-6-21-8-11(15)14-7-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)(H2,13,18,19)
InChIKeyMLWJJAZJYHPWJV-UHFFFAOYSA-N
XLogP-0.35
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetamide;hydrochloride
CID 119615675
4-(4-sulfamoylphenoxy)butanoic acid
CID 43164527
2-methyl-3-[methyl-[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]propanoic acid
CID 122111818
2-[[2-[[2-[[2-[[2-[[2-[(4-sulfamoylbenzoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 10325079
2-(2-aminoethylsulfanyl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 84557592
2-[2-(4-fluorophenoxy)ethylsulfanyl]acetic acid
CID 43237542
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
2-[3-(4-chlorophenoxy)propanoylamino]acetic acid
CID 82042352
3-(4-methylphenoxy)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 108789911
2-[2-(4-methylphenoxy)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731594
2-[4-[2-[2-[4-(2-hydroxyphenyl)sulfonylphenoxy]ethylsulfanyl]ethoxy]phenyl]sulfonylphenol
CID 67163889
2-(4-sulfamoylphenoxy)ethyl 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373179

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid (CID 119349966) is 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid is NS(=O)(=O)c1ccc(OCCSCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid?
The InChIKey is MLWJJAZJYHPWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2/c13-22(18,19)10-3-1-9(2-4-10)20-5-6-21-8-11(15)14-7-12(16)17/h1-4H,5-8H2,(H,14,15)(H,16,17)(H2,13,18,19).
What are the key properties of 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid?
2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid has a molecular weight of 348.40 g/mol, XLogP of -0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-sulfamoylphenoxy)ethylsulfanyl]acetyl]amino]acetic acid is sourced from PubChem (CID 119349966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).