N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide

C12H7F2N3O3S — CID 6465235

IUPACN-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(F)ccc1F)c1cccc2nonc12
InChIInChI=1S/C12H7F2N3O3S/c13-7-4-5-8(14)10(6-7)17-21(18,19)11-3-1-2-9-12(11)16-20-15-9/h1-6,17H
InChIKeySKLMLYILNLHCKQ-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.30
Rot. Bonds3

About N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide

N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 6465235) has the molecular formula C12H7F2N3O3S and a molecular weight of 311.27 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID6465235
Molecular FormulaC12H7F2N3O3S
Molecular Weight311.27 g/mol
Exact Mass311.02
IUPAC NameN-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(F)ccc1F)c1cccc2nonc12
InChIInChI=1S/C12H7F2N3O3S/c13-7-4-5-8(14)10(6-7)17-21(18,19)11-3-1-2-9-12(11)16-20-15-9/h1-6,17H
InChIKeySKLMLYILNLHCKQ-UHFFFAOYSA-N
XLogP2.30
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide (CID 6465235) is N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide is O=S(=O)(Nc1cc(F)ccc1F)c1cccc2nonc12.
What is the InChIKey of N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is SKLMLYILNLHCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2N3O3S/c13-7-4-5-8(14)10(6-7)17-21(18,19)11-3-1-2-9-12(11)16-20-15-9/h1-6,17H.
What are the key properties of N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide?
N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 311.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 6465235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).