2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid

C16H17NO5S — CID 92649142

IUPAC2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
SMILESCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-17(23(20,21)15-6-4-3-5-7-15)13-8-10-14(11-9-13)22-12-16(18)19/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyCBDGPVKLEKMNOV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.37
Rot. Bonds7

About 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid

2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid (PubChem CID 92649142) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
PubChem CID92649142
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid
SMILESCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17NO5S/c1-2-17(23(20,21)15-6-4-3-5-7-15)13-8-10-14(11-9-13)22-12-16(18)19/h3-11H,2,12H2,1H3,(H,18,19)
InChIKeyCBDGPVKLEKMNOV-UHFFFAOYSA-N
XLogP2.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
2-[4-[ethyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-phenylacetamide
CID 17247287
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(4-propan-2-ylphenyl)acetamide
CID 17247121
2-[4-[ethyl(phenyl)sulfamoyl]phenoxy]-N-pentan-3-ylacetamide
CID 7613163
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 92649203
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-chlorophenyl)acetamide
CID 17247126
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(2-phenylsulfanylphenyl)acetamide
CID 17247177
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-chloro-2-methylphenyl)acetamide
CID 17247131
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]-N-(3-methylsulfanylphenyl)acetamide
CID 92649173
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetate
CID 2388120
N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1294898
4-[benzenesulfonyl(ethyl)amino]-N-[(2R)-1-phenoxypropan-2-yl]benzamide
CID 125043112

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid (CID 92649142) is 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid is CCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid?
The InChIKey is CBDGPVKLEKMNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-2-17(23(20,21)15-6-4-3-5-7-15)13-8-10-14(11-9-13)22-12-16(18)19/h3-11H,2,12H2,1H3,(H,18,19).
What are the key properties of 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid?
2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid has a molecular weight of 335.38 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzenesulfonyl(ethyl)amino]phenoxy]acetic acid is sourced from PubChem (CID 92649142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).