2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid

C12H15NO6S — CID 120968641

IUPAC2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)NCC(=O)O)ccc1C
InChIInChI=1S/C12H15NO6S/c1-3-19-12(16)10-6-9(5-4-8(10)2)20(17,18)13-7-11(14)15/h4-6,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyCPNYQPJCWNPUKH-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.53
Rot. Bonds6

About 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid

2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid (PubChem CID 120968641) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid
PubChem CID120968641
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid
SMILESCCOC(=O)c1cc(S(=O)(=O)NCC(=O)O)ccc1C
InChIInChI=1S/C12H15NO6S/c1-3-19-12(16)10-6-9(5-4-8(10)2)20(17,18)13-7-11(14)15/h4-6,13H,3,7H2,1-2H3,(H,14,15)
InChIKeyCPNYQPJCWNPUKH-UHFFFAOYSA-N
XLogP0.53
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968715
(2R)-2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]propanoic acid
CID 120968800
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]pentanoic acid
CID 120968689
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 5-(ethylsulfamoyl)-2-methylbenzoate
CID 55401208
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
5-(2-carbamoyloxyethylsulfamoyl)-2-methylbenzoic acid
CID 83202818
5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-2-methoxybenzoic acid
CID 60812376
5-[(3-amino-3-oxopropyl)sulfamoyl]-2-methylbenzoic acid
CID 43553454
[2-oxo-2-(propylamino)ethyl] 5-(benzylsulfamoyl)-2-methylbenzoate
CID 7837296
5-(ethylsulfamoyl)-N,2-dimethylbenzamide
CID 6461284
ethyl 5-(methanesulfonamido)-2-methylbenzoate
CID 59066715

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid (CID 120968641) is 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid is CCOC(=O)c1cc(S(=O)(=O)NCC(=O)O)ccc1C.
What is the InChIKey of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid?
The InChIKey is CPNYQPJCWNPUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-3-19-12(16)10-6-9(5-4-8(10)2)20(17,18)13-7-11(14)15/h4-6,13H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid?
2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid has a molecular weight of 301.32 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonyl-4-methylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 120968641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).