N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide

C13H11N3O3S — CID 6465446

IUPACN-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H11N3O3S/c1-9-5-2-3-6-10(9)16-20(17,18)12-8-4-7-11-13(12)15-19-14-11/h2-8,16H,1H3
InChIKeyFXZYHKONSVVMGW-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.33
Rot. Bonds3

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

N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 6465446) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID6465446
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H11N3O3S/c1-9-5-2-3-6-10(9)16-20(17,18)12-8-4-7-11-13(12)15-19-14-11/h2-8,16H,1H3
InChIKeyFXZYHKONSVVMGW-UHFFFAOYSA-N
XLogP2.33
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 6465446) is N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is Cc1ccccc1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is FXZYHKONSVVMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-5-2-3-6-10(9)16-20(17,18)12-8-4-7-11-13(12)15-19-14-11/h2-8,16H,1H3.
What are the key properties of N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 289.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 6465446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).