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

C13H11N3O3S2 — CID 6468224

IUPACN-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCSc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H11N3O3S2/c1-20-11-7-3-2-5-9(11)16-21(17,18)12-8-4-6-10-13(12)15-19-14-10/h2-8,16H,1H3
InChIKeyGAILQKIFXSCIKE-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.75
Rot. Bonds4

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

N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 6468224) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID6468224
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC NameN-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCSc1ccccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H11N3O3S2/c1-20-11-7-3-2-5-9(11)16-21(17,18)12-8-4-6-10-13(12)15-19-14-10/h2-8,16H,1H3
InChIKeyGAILQKIFXSCIKE-UHFFFAOYSA-N
XLogP2.75
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 6468224) is N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is CSc1ccccc1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is GAILQKIFXSCIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c1-20-11-7-3-2-5-9(11)16-21(17,18)12-8-4-6-10-13(12)15-19-14-10/h2-8,16H,1H3.
What are the key properties of N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 321.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 6468224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).