2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid

C12H14BrNO6S — CID 61455033

IUPAC2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
SMILESCCOC(=O)c1ccc(NS(=O)(=O)C(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO6S/c1-3-20-12(17)8-4-5-10(9(13)6-8)14-21(18,19)7(2)11(15)16/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyVYEJMGWMVANISL-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.84
Rot. Bonds6

About 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid

2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid (PubChem CID 61455033) has the molecular formula C12H14BrNO6S and a molecular weight of 380.22 g/mol. Its IUPAC name is 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
PubChem CID61455033
Molecular FormulaC12H14BrNO6S
Molecular Weight380.22 g/mol
Exact Mass378.97
IUPAC Name2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
SMILESCCOC(=O)c1ccc(NS(=O)(=O)C(C)C(=O)O)c(Br)c1
InChIInChI=1S/C12H14BrNO6S/c1-3-20-12(17)8-4-5-10(9(13)6-8)14-21(18,19)7(2)11(15)16/h4-7,14H,3H2,1-2H3,(H,15,16)
InChIKeyVYEJMGWMVANISL-UHFFFAOYSA-N
XLogP1.84
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
ethyl 3-bromo-4-(octan-2-ylamino)benzoate
CID 63431032
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
2-[(4-propoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61454647

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid (CID 61455033) is 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid is CCOC(=O)c1ccc(NS(=O)(=O)C(C)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid?
The InChIKey is VYEJMGWMVANISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6S/c1-3-20-12(17)8-4-5-10(9(13)6-8)14-21(18,19)7(2)11(15)16/h4-7,14H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid?
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid has a molecular weight of 380.22 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61455033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).