ethyl 3-bromo-4-(ethylsulfonylamino)benzoate

C11H14BrNO4S — CID 43624445

IUPACethyl 3-bromo-4-(ethylsulfonylamino)benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)CC)c(Br)c1
InChIInChI=1S/C11H14BrNO4S/c1-3-17-11(14)8-5-6-10(9(12)7-8)13-18(15,16)4-2/h5-7,13H,3-4H2,1-2H3
InChIKeyVUPAXTGCZNVLDY-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-bromo-4-(ethylsulfonylamino)benzoate

ethyl 3-bromo-4-(ethylsulfonylamino)benzoate (PubChem CID 43624445) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is ethyl 3-bromo-4-(ethylsulfonylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(ethylsulfonylamino)benzoate
PubChem CID43624445
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Nameethyl 3-bromo-4-(ethylsulfonylamino)benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)CC)c(Br)c1
InChIInChI=1S/C11H14BrNO4S/c1-3-17-11(14)8-5-6-10(9(12)7-8)13-18(15,16)4-2/h5-7,13H,3-4H2,1-2H3
InChIKeyVUPAXTGCZNVLDY-UHFFFAOYSA-N
XLogP2.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61455033
ethyl 3-bromo-4-(butan-2-ylamino)benzoate
CID 43684340
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883
ethyl 3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169337754
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-(2-methylpentan-3-ylamino)benzoate
CID 43781192
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(ethylsulfonylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(ethylsulfonylamino)benzoate (CID 43624445) is ethyl 3-bromo-4-(ethylsulfonylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(ethylsulfonylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(ethylsulfonylamino)benzoate is CCOC(=O)c1ccc(NS(=O)(=O)CC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(ethylsulfonylamino)benzoate?
The InChIKey is VUPAXTGCZNVLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-3-17-11(14)8-5-6-10(9(12)7-8)13-18(15,16)4-2/h5-7,13H,3-4H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-(ethylsulfonylamino)benzoate?
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate has a molecular weight of 336.21 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(ethylsulfonylamino)benzoate is sourced from PubChem (CID 43624445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).