ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate

C12H16BrNO5S — CID 3787204

IUPACethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO5S/c1-3-19-12(15)6-7-14-20(16,17)11-8-9(13)4-5-10(11)18-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyQGSDKYWAZCVKND-UHFFFAOYSA-N
MW366.23 g/mol
LogP1.69
Rot. Bonds7

About ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate

ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 3787204) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
PubChem CID3787204
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Nameethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H16BrNO5S/c1-3-19-12(15)6-7-14-20(16,17)11-8-9(13)4-5-10(11)18-2/h4-5,8,14H,3,6-7H2,1-2H3
InChIKeyQGSDKYWAZCVKND-UHFFFAOYSA-N
XLogP1.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(2,5-dibromophenyl)sulfonylamino]propanoate
CID 60643187
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 61060914
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
N-(2-amino-2-methylpropyl)-5-bromo-2-methoxybenzenesulfonamide
CID 113282767
methyl 3-[(5-amino-2-methoxyphenyl)sulfonylamino]propanoate
CID 43665927
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-N-propylacetamide
CID 17428914
5-bromo-2-methoxy-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 113237489
5-bromo-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63960993
5-bromo-2-methoxy-N-[2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 9301756
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
5-[(5-bromo-2-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 62032156
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
CID 60716385

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate (CID 3787204) is ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is QGSDKYWAZCVKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO5S/c1-3-19-12(15)6-7-14-20(16,17)11-8-9(13)4-5-10(11)18-2/h4-5,8,14H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate?
ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 366.23 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-2-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 3787204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).