2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid

C13H19NO6S — CID 81036384

IUPAC2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid
SMILESCCOCCN(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-3-19-9-8-14(2)21(17,18)12-6-4-11(5-7-12)20-10-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyISGYRHZMTLLECA-UHFFFAOYSA-N
MW317.36 g/mol
LogP0.81
Rot. Bonds9

About 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid

2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid (PubChem CID 81036384) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid
PubChem CID81036384
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid
SMILESCCOCCN(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C13H19NO6S/c1-3-19-9-8-14(2)21(17,18)12-6-4-11(5-7-12)20-10-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16)
InChIKeyISGYRHZMTLLECA-UHFFFAOYSA-N
XLogP0.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.81
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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Related Compounds

3-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 81035572
2-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenoxy]acetic acid
CID 63865327
2-[4-[methyl-[(2-methylfuran-3-yl)methyl]sulfamoyl]phenoxy]acetic acid
CID 146121445
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
4-acetyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 4789847
4-ethoxy-N-(2-ethoxyethyl)-3-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81063847
2-[4-[benzyl(propyl)sulfamoyl]phenoxy]acetic acid
CID 113222280
N-(3-amino-4-methylpentyl)-4-(2-ethoxyethoxy)-N-methylbenzenesulfonamide;hydrochloride
CID 119992308
4-ethoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 87032847
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
CID 92649142
N-benzyl-2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-methylacetamide
CID 126316979

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid (CID 81036384) is 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid is CCOCCN(C)S(=O)(=O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid?
The InChIKey is ISGYRHZMTLLECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-3-19-9-8-14(2)21(17,18)12-6-4-11(5-7-12)20-10-13(15)16/h4-7H,3,8-10H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid?
2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid has a molecular weight of 317.36 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxyethyl(methyl)sulfamoyl]phenoxy]acetic acid is sourced from PubChem (CID 81036384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).