N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide

C14H9N3O3S — CID 773424

IUPACN-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9N3O3S/c18-14(8-1-4-12-13(5-8)20-7-19-12)15-9-2-3-10-11(6-9)17-21-16-10/h1-6H,7H2,(H,15,18)
InChIKeyUZUWOKVIPPJUMN-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.67
Rot. Bonds2

About N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide

N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 773424) has the molecular formula C14H9N3O3S and a molecular weight of 299.31 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID773424
Molecular FormulaC14H9N3O3S
Molecular Weight299.31 g/mol
Exact Mass299.04
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9N3O3S/c18-14(8-1-4-12-13(5-8)20-7-19-12)15-9-2-3-10-11(6-9)17-21-16-10/h1-6H,7H2,(H,15,18)
InChIKeyUZUWOKVIPPJUMN-UHFFFAOYSA-N
XLogP2.67
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-naphthalen-2-yl-1,3-benzodioxole-5-carboxamide
CID 959403
N-[4-[(3-methylbenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1092870
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551
N-quinoxalin-6-yl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 4898801
N-(1,3-benzodioxol-5-yl)-1,3-benzoxazole-5-carboxamide
CID 110388239
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16775406
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[4-(2-oxopropylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 22299162
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3460045

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide (CID 773424) is N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc2nsnc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is UZUWOKVIPPJUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3S/c18-14(8-1-4-12-13(5-8)20-7-19-12)15-9-2-3-10-11(6-9)17-21-16-10/h1-6H,7H2,(H,15,18).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide?
N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 299.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 773424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).