3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide

C12H10N4O3S — CID 19691907

IUPAC3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc3nonc3c2)c1
InChIInChI=1S/C12H10N4O3S/c13-8-2-1-3-10(6-8)20(17,18)16-9-4-5-11-12(7-9)15-19-14-11/h1-7,16H,13H2
InChIKeyATGRBOFUTRYFBT-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.61
Rot. Bonds3

About 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide

3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide (PubChem CID 19691907) has the molecular formula C12H10N4O3S and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide
PubChem CID19691907
Molecular FormulaC12H10N4O3S
Molecular Weight290.30 g/mol
Exact Mass290.05
IUPAC Name3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)Nc2ccc3nonc3c2)c1
InChIInChI=1S/C12H10N4O3S/c13-8-2-1-3-10(6-8)20(17,18)16-9-4-5-11-12(7-9)15-19-14-11/h1-7,16H,13H2
InChIKeyATGRBOFUTRYFBT-UHFFFAOYSA-N
XLogP1.61
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-chlorophenyl)benzenesulfonamide
CID 3828479
3-amino-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 134103318
3-amino-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62903638
3-amino-N-isoquinolin-6-ylbenzenesulfonamide
CID 122455242
3-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 14150694
3-amino-N-[3-chloro-4-(dimethylamino)phenyl]benzenesulfonamide
CID 61111543
3-amino-N-(3-methyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 140762991
3-[(3-aminophenyl)sulfonylamino]-N-[4-(dimethylamino)phenyl]-N-methylbenzamide
CID 67665242
N-(3-aminophenyl)-3,4-difluorobenzenesulfonamide
CID 43167024
N-quinoxalin-6-ylbenzenesulfonamide
CID 3860445
N-(2,1,3-benzothiadiazol-5-yl)-3-methylbenzenesulfonamide
CID 42545343
3-amino-N-(2-iodophenyl)benzenesulfonamide
CID 43124659

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide (CID 19691907) is 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide is Nc1cccc(S(=O)(=O)Nc2ccc3nonc3c2)c1.
What is the InChIKey of 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide?
The InChIKey is ATGRBOFUTRYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3S/c13-8-2-1-3-10(6-8)20(17,18)16-9-4-5-11-12(7-9)15-19-14-11/h1-7,16H,13H2.
What are the key properties of 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide?
3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide has a molecular weight of 290.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,1,3-benzoxadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 19691907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).