N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide

C13H7ClF3N3O3S — CID 22201410

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc2nonc12
InChIInChI=1S/C13H7ClF3N3O3S/c14-7-4-5-9(8(6-7)13(15,16)17)20-24(21,22)11-3-1-2-10-12(11)19-23-18-10/h1-6,20H
InChIKeyQYWFPMSIYRHUAX-UHFFFAOYSA-N
MW377.73 g/mol
LogP3.70
Rot. Bonds3

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 22201410) has the molecular formula C13H7ClF3N3O3S and a molecular weight of 377.73 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID22201410
Molecular FormulaC13H7ClF3N3O3S
Molecular Weight377.73 g/mol
Exact Mass376.98
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc2nonc12
InChIInChI=1S/C13H7ClF3N3O3S/c14-7-4-5-9(8(6-7)13(15,16)17)20-24(21,22)11-3-1-2-10-12(11)19-23-18-10/h1-6,20H
InChIKeyQYWFPMSIYRHUAX-UHFFFAOYSA-N
XLogP3.70
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.73
LogP ≤ 53.70
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-fluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 3265280
N-(4-bromo-2-methylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22774651
3,5-dichloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5005138
4-chloro-2-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 78787079
N-phenyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 6467616
N-(2,4-dichlorophenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 18289032
N-(2,6-dimethylphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 22773719
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 60911752
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 39818916
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
N-(1H-pyrazol-4-yl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 75393074

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 22201410) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide is O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc2nonc12.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is QYWFPMSIYRHUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O3S/c14-7-4-5-9(8(6-7)13(15,16)17)20-24(21,22)11-3-1-2-10-12(11)19-23-18-10/h1-6,20H.
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 377.73 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 22201410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).