N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide

C14H13N3O3S — CID 22773719

IUPACN-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H13N3O3S/c1-9-5-3-6-10(2)13(9)17-21(18,19)12-8-4-7-11-14(12)16-20-15-11/h3-8,17H,1-2H3
InChIKeyFRUCQOOXJUXGPN-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.64
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide

N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22773719) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22773719
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C14H13N3O3S/c1-9-5-3-6-10(2)13(9)17-21(18,19)12-8-4-7-11-14(12)16-20-15-11/h3-8,17H,1-2H3
InChIKeyFRUCQOOXJUXGPN-UHFFFAOYSA-N
XLogP2.64
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651
N-(4-iodo-3-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 11531746
N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4092014
N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774384
N-(2,6-dimethylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 5113255
N-(2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3265280
N-(1H-pyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 75393074
N-[1-(2,5-dimethylphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22201013
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
2-[4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)phenyl]acetic acid
CID 17374414
N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773615

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 22773719) is N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is FRUCQOOXJUXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-5-3-6-10(2)13(9)17-21(18,19)12-8-4-7-11-14(12)16-20-15-11/h3-8,17H,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 303.34 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22773719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).