ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate

C9H11Br2N3O4S — CID 114073780

IUPACethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ncc(Br)nc1Br
InChIInChI=1S/C9H11Br2N3O4S/c1-2-18-7(15)3-4-19(16,17)14-9-8(11)13-6(10)5-12-9/h5H,2-4H2,1H3,(H,12,14)
InChIKeyHIXWZZRBKYPMMG-UHFFFAOYSA-N
MW417.08 g/mol
LogP1.70
Rot. Bonds6

About ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate

ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate (PubChem CID 114073780) has the molecular formula C9H11Br2N3O4S and a molecular weight of 417.08 g/mol. Its IUPAC name is ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate
PubChem CID114073780
Molecular FormulaC9H11Br2N3O4S
Molecular Weight417.08 g/mol
Exact Mass414.88
IUPAC Nameethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)Nc1ncc(Br)nc1Br
InChIInChI=1S/C9H11Br2N3O4S/c1-2-18-7(15)3-4-19(16,17)14-9-8(11)13-6(10)5-12-9/h5H,2-4H2,1H3,(H,12,14)
InChIKeyHIXWZZRBKYPMMG-UHFFFAOYSA-N
XLogP1.70
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.08
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate (CID 114073780) is ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)Nc1ncc(Br)nc1Br.
What is the InChIKey of ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate?
The InChIKey is HIXWZZRBKYPMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2N3O4S/c1-2-18-7(15)3-4-19(16,17)14-9-8(11)13-6(10)5-12-9/h5H,2-4H2,1H3,(H,12,14).
What are the key properties of ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate?
ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate has a molecular weight of 417.08 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,5-dibromopyrazin-2-yl)sulfamoyl]propanoate is sourced from PubChem (CID 114073780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).