N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide

C13H8BrN3OS — CID 26823481

IUPACN-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide
SMILESO=C(Nc1ccc2nsnc2c1)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrN3OS/c14-9-3-1-8(2-4-9)13(18)15-10-5-6-11-12(7-10)17-19-16-11/h1-7H,(H,15,18)
InChIKeyKVASFXDBHKHDCS-UHFFFAOYSA-N
MW334.20 g/mol
LogP3.71
Rot. Bonds2

About N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide

N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide (PubChem CID 26823481) has the molecular formula C13H8BrN3OS and a molecular weight of 334.20 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide
PubChem CID26823481
Molecular FormulaC13H8BrN3OS
Molecular Weight334.20 g/mol
Exact Mass332.96
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide
SMILESO=C(Nc1ccc2nsnc2c1)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrN3OS/c14-9-3-1-8(2-4-9)13(18)15-10-5-6-11-12(7-10)17-19-16-11/h1-7H,(H,15,18)
InChIKeyKVASFXDBHKHDCS-UHFFFAOYSA-N
XLogP3.71
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
4-bromo-N-(3-bromo-4-hydroxyphenyl)benzamide
CID 3482679
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 773424
N-phenyl-2,1,3-benzothiadiazole-5-carboxamide
CID 684852
N-(4-bromo-2-chlorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17313577
N-(3-chloro-4-methylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274467
N-(3-fluorophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17099097
N-(4-propan-2-ylphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17274164
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
N-(6-bromo-1,3-benzothiazol-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 121082888
3-(2,1,3-benzothiadiazol-5-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 39044412
N-(2,1,3-benzothiadiazol-5-yl)-3-ethoxybenzamide
CID 26823552

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide (CID 26823481) is N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide is O=C(Nc1ccc2nsnc2c1)c1ccc(Br)cc1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide?
The InChIKey is KVASFXDBHKHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3OS/c14-9-3-1-8(2-4-9)13(18)15-10-5-6-11-12(7-10)17-19-16-11/h1-7H,(H,15,18).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide?
N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide has a molecular weight of 334.20 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)-4-bromobenzamide is sourced from PubChem (CID 26823481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).