4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid

C12H13NO7S — CID 101190058

IUPAC4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H13NO7S/c1-20-12(17)8-4-2-3-5-9(8)21(18,19)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyHJAZSISKGUXHLL-UHFFFAOYSA-N
MW315.30 g/mol
LogP0.14
Rot. Bonds6

About 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid

4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 101190058) has the molecular formula C12H13NO7S and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID101190058
Molecular FormulaC12H13NO7S
Molecular Weight315.30 g/mol
Exact Mass315.04
IUPAC Name4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H13NO7S/c1-20-12(17)8-4-2-3-5-9(8)21(18,19)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16)
InChIKeyHJAZSISKGUXHLL-UHFFFAOYSA-N
XLogP0.14
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 2-[(2-carbamoylphenyl)carbamoylsulfamoyl]benzoate
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(2R)-4-hydroxy-2-[(2-methoxycarbonylphenyl)sulfonylamino]butanoic acid
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methyl 2-(2-aminoethylsulfamoyl)benzoate
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methyl 2-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid (CID 101190058) is 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid is COC(=O)c1ccccc1S(=O)(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is HJAZSISKGUXHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7S/c1-20-12(17)8-4-2-3-5-9(8)21(18,19)13-10(14)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid?
4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 315.30 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycarbonylphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 101190058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).