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

C13H10BrN3O3S — CID 22774651

IUPACN-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H10BrN3O3S/c1-8-7-9(14)5-6-10(8)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,1H3
InChIKeyDECQNWMFJIQJEX-UHFFFAOYSA-N
MW368.21 g/mol
LogP3.09
Rot. Bonds3

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

N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22774651) has the molecular formula C13H10BrN3O3S and a molecular weight of 368.21 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22774651
Molecular FormulaC13H10BrN3O3S
Molecular Weight368.21 g/mol
Exact Mass366.96
IUPAC NameN-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCc1cc(Br)ccc1NS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H10BrN3O3S/c1-8-7-9(14)5-6-10(8)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,1H3
InChIKeyDECQNWMFJIQJEX-UHFFFAOYSA-N
XLogP3.09
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.21
LogP ≤ 53.09
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-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773615
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
N-(4-iodo-3-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 11531746
N-(2-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3265280
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-(4-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 7938529
N-(2-butylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774384
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22201410
N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4092014
N-(6-acetyl-1,3-benzodioxol-5-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 1448355
4-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzenesulfonamide
CID 28828912
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 22774651) is N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is Cc1cc(Br)ccc1NS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is DECQNWMFJIQJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3S/c1-8-7-9(14)5-6-10(8)17-21(18,19)12-4-2-3-11-13(12)16-20-15-11/h2-7,17H,1H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 368.21 g/mol, XLogP of 3.09, 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-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22774651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).