N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide

C11H12BrN3OS — CID 43470774

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C11H12BrN3OS/c1-6(2)9(12)11(16)13-7-4-3-5-8-10(7)15-17-14-8/h3-6,9H,1-2H3,(H,13,16)
InChIKeyBNFFNRSDMWAJJZ-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.05
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide

N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide (PubChem CID 43470774) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide
PubChem CID43470774
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)Nc1cccc2nsnc12
InChIInChI=1S/C11H12BrN3OS/c1-6(2)9(12)11(16)13-7-4-3-5-8-10(7)15-17-14-8/h3-6,9H,1-2H3,(H,13,16)
InChIKeyBNFFNRSDMWAJJZ-UHFFFAOYSA-N
XLogP3.05
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2,1,3-benzothiadiazol-4-yl)-2-ethylbutanamide
CID 20931137
1-(2,1,3-benzothiadiazol-4-yl)-3-[4-[(2-methylpropylamino)methyl]-1,3-thiazol-2-yl]urea
CID 87937976
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032
2-bromo-N-(2-hydroxyphenyl)-3-methylbutanamide
CID 14234666
2-(2-aminopropylsulfanyl)-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 66219437
N-(2,1,3-benzothiadiazol-4-yl)-2-methoxybenzamide
CID 711890
2-bromo-3-methyl-N-naphthalen-1-ylbutanamide
CID 4074049
2-bromo-N-(2-hydroxy-3-methylphenyl)-3-methylbutanamide
CID 14234670
N-(2,1,3-benzothiadiazol-4-yl)-2-(2-fluorophenoxy)butanamide
CID 51064581
2-(3-amino-2-methylpropyl)sulfanyl-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 66227687
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[2-(butan-2-ylamino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 42949652
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide (CID 43470774) is N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide is CC(C)C(Br)C(=O)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide?
The InChIKey is BNFFNRSDMWAJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-6(2)9(12)11(16)13-7-4-3-5-8-10(7)15-17-14-8/h3-6,9H,1-2H3,(H,13,16).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-bromo-3-methylbutanamide has a molecular weight of 314.21 g/mol, XLogP of 3.05, 3 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-4-yl)-2-bromo-3-methylbutanamide is sourced from PubChem (CID 43470774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).