3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid

C13H17NO6S — CID 107272611

IUPAC3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C13H17NO6S/c1-2-20-13(17)9-21(18,19)14-11-6-4-3-5-10(11)7-8-12(15)16/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyOKUMFUBWWFIIIB-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.01
Rot. Bonds8

About 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid

3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 107272611) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid
PubChem CID107272611
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid
SMILESCCOC(=O)CS(=O)(=O)Nc1ccccc1CCC(=O)O
InChIInChI=1S/C13H17NO6S/c1-2-20-13(17)9-21(18,19)14-11-6-4-3-5-10(11)7-8-12(15)16/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyOKUMFUBWWFIIIB-UHFFFAOYSA-N
XLogP1.01
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-hydroxyphenyl)sulfamoyl]acetate
CID 54952211
ethyl 2-[[2-(1-hydroxyethyl)phenyl]sulfamoyl]acetate
CID 61457351
ethyl 2-[(3-amino-2-methylphenyl)sulfamoyl]acetate
CID 54952571
3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
CID 107272629
ethyl 2-[(3-bromo-2-methylphenyl)sulfamoyl]acetate
CID 107640763
ethyl 2-[[2-(3-aminoprop-1-ynyl)phenyl]sulfamoyl]acetate
CID 61457466
4-chloro-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 61457059
2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-4-fluorobenzoic acid
CID 61456671
ethyl 2-[(4-amino-2-methoxyphenyl)sulfamoyl]acetate
CID 61456593
ethyl 2-[(5-amino-2-chlorophenyl)sulfamoyl]acetate
CID 54952001
methyl 2-[(2-aminophenyl)sulfamoyl]acetate
CID 14002853
6-[(2-ethoxy-2-oxoethyl)sulfonylamino]pyridine-2-carboxylic acid
CID 63642577

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid (CID 107272611) is 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid is CCOC(=O)CS(=O)(=O)Nc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is OKUMFUBWWFIIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-2-20-13(17)9-21(18,19)14-11-6-4-3-5-10(11)7-8-12(15)16/h3-6,14H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid?
3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 315.35 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 107272611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).