2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide

C13H9BF2N2O6S — CID 67174946

IUPAC2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc3c(cc2F)COB3O)c(F)c1
InChIInChI=1S/C13H9BF2N2O6S/c15-10-3-7-6-24-14(19)9(7)5-12(10)17-25(22,23)13-2-1-8(18(20)21)4-11(13)16/h1-5,17,19H,6H2
InChIKeyUJBMEVWPHLQYES-UHFFFAOYSA-N
MW370.10 g/mol
LogP0.89
Rot. Bonds4

About 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide

2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide (PubChem CID 67174946) has the molecular formula C13H9BF2N2O6S and a molecular weight of 370.10 g/mol. Its IUPAC name is 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide
PubChem CID67174946
Molecular FormulaC13H9BF2N2O6S
Molecular Weight370.10 g/mol
Exact Mass370.02
IUPAC Name2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc3c(cc2F)COB3O)c(F)c1
InChIInChI=1S/C13H9BF2N2O6S/c15-10-3-7-6-24-14(19)9(7)5-12(10)17-25(22,23)13-2-1-8(18(20)21)4-11(13)16/h1-5,17,19H,6H2
InChIKeyUJBMEVWPHLQYES-UHFFFAOYSA-N
XLogP0.89
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.10
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-nitrophenyl)-2,4-dimethylbenzenesulfonamide
CID 22774503
N-(4-bromo-2-pyridinyl)-2-fluoro-4-nitrobenzenesulfonamide
CID 102671865
N-cyclopropyl-2-fluoro-4-nitrobenzenesulfonamide
CID 61060866
2-fluoro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 60640802
2-amino-N-(2-fluoro-4-nitrophenyl)benzenesulfonamide
CID 62153847
2-fluoro-N-methoxy-4-nitrobenzenesulfonamide
CID 61072233
N-(3-chloropyrazin-2-yl)-2-fluoro-4-nitrobenzenesulfonamide
CID 102990213
2-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564848
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-nitrobenzenesulfonamide
CID 115362999
2-[(2-fluorophenyl)sulfonylamino]-5-nitrobenzoic acid
CID 16773625

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide (CID 67174946) is 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc3c(cc2F)COB3O)c(F)c1.
What is the InChIKey of 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide?
The InChIKey is UJBMEVWPHLQYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BF2N2O6S/c15-10-3-7-6-24-14(19)9(7)5-12(10)17-25(22,23)13-2-1-8(18(20)21)4-11(13)16/h1-5,17,19H,6H2.
What are the key properties of 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide?
2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide has a molecular weight of 370.10 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 67174946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).