N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide

C12H14N4O2S — CID 754337

IUPACN-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C12H14N4O2S/c1-12(2,3)10(17)14-11(18)13-7-5-4-6-8-9(7)16-19-15-8/h4-6H,1-3H3,(H2,13,14,17,18)
InChIKeyQLRGHRDUTJUMLF-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.39
Rot. Bonds1

About N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide

N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide (PubChem CID 754337) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide
PubChem CID754337
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=O)Nc1cccc2nsnc12
InChIInChI=1S/C12H14N4O2S/c1-12(2,3)10(17)14-11(18)13-7-5-4-6-8-9(7)16-19-15-8/h4-6H,1-3H3,(H2,13,14,17,18)
InChIKeyQLRGHRDUTJUMLF-UHFFFAOYSA-N
XLogP2.39
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide (CID 754337) is N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=O)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide?
The InChIKey is QLRGHRDUTJUMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-12(2,3)10(17)14-11(18)13-7-5-4-6-8-9(7)16-19-15-8/h4-6H,1-3H3,(H2,13,14,17,18).
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide?
N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide has a molecular weight of 278.34 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylcarbamoyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).