4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide

C8H6BrN3OS — CID 59409553

IUPAC4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide
SMILESCNC(=O)c1ccc(Br)c2nsnc12
InChIInChI=1S/C8H6BrN3OS/c1-10-8(13)4-2-3-5(9)7-6(4)11-14-12-7/h2-3H,1H3,(H,10,13)
InChIKeyYNUOCPIHIGQFTD-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.81
Rot. Bonds1

About 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide

4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide (PubChem CID 59409553) has the molecular formula C8H6BrN3OS and a molecular weight of 272.13 g/mol. Its IUPAC name is 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide.

Molecular Properties

Compound Name4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide
PubChem CID59409553
Molecular FormulaC8H6BrN3OS
Molecular Weight272.13 g/mol
Exact Mass270.94
IUPAC Name4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide
SMILESCNC(=O)c1ccc(Br)c2nsnc12
InChIInChI=1S/C8H6BrN3OS/c1-10-8(13)4-2-3-5(9)7-6(4)11-14-12-7/h2-3H,1H3,(H,10,13)
InChIKeyYNUOCPIHIGQFTD-UHFFFAOYSA-N
XLogP1.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide?
The IUPAC name of 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide (CID 59409553) is 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide.
What is the SMILES notation for 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide?
The canonical SMILES for 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide is CNC(=O)c1ccc(Br)c2nsnc12.
What is the InChIKey of 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide?
The InChIKey is YNUOCPIHIGQFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3OS/c1-10-8(13)4-2-3-5(9)7-6(4)11-14-12-7/h2-3H,1H3,(H,10,13).
What are the key properties of 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide?
4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide has a molecular weight of 272.13 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2,1,3-benzothiadiazole-7-carboxamide is sourced from PubChem (CID 59409553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).