N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide

C12H7BrFN3O3S — CID 22773615

IUPACN-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1F)c1cccc2nonc12
InChIInChI=1S/C12H7BrFN3O3S/c13-7-4-5-9(8(14)6-7)17-21(18,19)11-3-1-2-10-12(11)16-20-15-10/h1-6,17H
InChIKeyYIMBRSKXXRYQQA-UHFFFAOYSA-N
MW372.18 g/mol
LogP2.93
Rot. Bonds3

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

N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22773615) has the molecular formula C12H7BrFN3O3S and a molecular weight of 372.18 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22773615
Molecular FormulaC12H7BrFN3O3S
Molecular Weight372.18 g/mol
Exact Mass370.94
IUPAC NameN-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1F)c1cccc2nonc12
InChIInChI=1S/C12H7BrFN3O3S/c13-7-4-5-9(8(14)6-7)17-21(18,19)11-3-1-2-10-12(11)16-20-15-10/h1-6,17H
InChIKeyYIMBRSKXXRYQQA-UHFFFAOYSA-N
XLogP2.93
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 52.93
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-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651
N-(2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3265280
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22201410
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
N-(4-bromo-2-fluorophenyl)-2,4-difluorobenzenesulfonamide
CID 8500760
N-(4-iodo-3-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 11531746
2-bromo-N-(4-bromo-2-fluorophenyl)-4-fluorobenzenesulfonamide
CID 47257455
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 1448355
N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4092014
N-(4-bromo-2-fluorophenyl)-2-(ethylamino)pyridine-3-sulfonamide
CID 62148877
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22206128

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 22773615) is N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide is O=S(=O)(Nc1ccc(Br)cc1F)c1cccc2nonc12.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is YIMBRSKXXRYQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrFN3O3S/c13-7-4-5-9(8(14)6-7)17-21(18,19)11-3-1-2-10-12(11)16-20-15-10/h1-6,17H.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 372.18 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22773615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).