2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid

C12H15NO7S — CID 120968645

IUPAC2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1
InChIInChI=1S/C12H15NO7S/c1-3-20-12(16)8-4-5-9(19-2)10(6-8)21(17,18)13-7-11(14)15/h4-6,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyUOZSLISJABXOBI-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.23
Rot. Bonds7

About 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid

2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid (PubChem CID 120968645) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid
PubChem CID120968645
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid
SMILESCCOC(=O)c1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1
InChIInChI=1S/C12H15NO7S/c1-3-20-12(16)8-4-5-9(19-2)10(6-8)21(17,18)13-7-11(14)15/h4-6,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyUOZSLISJABXOBI-UHFFFAOYSA-N
XLogP0.23
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]propanoic acid
CID 120968720
3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
ethyl 4-(ethylsulfamoyl)-3-methylbenzoate
CID 54478555
[2-(diethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)methylsulfamoyl]-4-methoxybenzoate
CID 55306794
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 120968996
ethyl 3-[[3-(cyclopropylsulfamoyl)-4-methoxybenzoyl]amino]benzoate
CID 9228353
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
N,N-diethyl-3-(ethylsulfamoyl)-4-methoxybenzamide
CID 45373689
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid (CID 120968645) is 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid is CCOC(=O)c1ccc(OC)c(S(=O)(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid?
The InChIKey is UOZSLISJABXOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-3-20-12(16)8-4-5-9(19-2)10(6-8)21(17,18)13-7-11(14)15/h4-6,13H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid?
2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid has a molecular weight of 317.32 g/mol, XLogP of 0.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 120968645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).