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

C12H8BrN3O3S — CID 998756

IUPACN-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1)c1cccc2nonc12
InChIInChI=1S/C12H8BrN3O3S/c13-8-4-6-9(7-5-8)16-20(17,18)11-3-1-2-10-12(11)15-19-14-10/h1-7,16H
InChIKeyICPRNDCTHGJHOZ-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.79
Rot. Bonds3

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

N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 998756) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID998756
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC NameN-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Br)cc1)c1cccc2nonc12
InChIInChI=1S/C12H8BrN3O3S/c13-8-4-6-9(7-5-8)16-20(17,18)11-3-1-2-10-12(11)15-19-14-10/h1-7,16H
InChIKeyICPRNDCTHGJHOZ-UHFFFAOYSA-N
XLogP2.79
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.79
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-benzothiadiazole-4-sulfonamide
CID 3585479
N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 6465235
N-(2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 6465446
N-[2-(methylsulfanyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 6468224
N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 1103946
N-(3-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3418770
N-cyclopentyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 4649843
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-benzyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 756486
N-(4-ethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4650003
2,1,3-Benzoxadiazole-4-sulfonamide
CID 2756590
N-(4-Bromophenyl)-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 598491

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 998756) is N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide is O=S(=O)(Nc1ccc(Br)cc1)c1cccc2nonc12.
What is the InChIKey of N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is ICPRNDCTHGJHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c13-8-4-6-9(7-5-8)16-20(17,18)11-3-1-2-10-12(11)15-19-14-10/h1-7,16H.
What are the key properties of N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 354.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 998756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).