N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide

C12H6BrF5N2O4S2 — CID 10814610

IUPACN-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIInChI=1S/C12H6BrF5N2O4S2/c13-5-3-4(25(19,21)22)1-2-6(5)20-26(23,24)12-10(17)8(15)7(14)9(16)11(12)18/h1-3,20H,(H2,19,21,22)
InChIKeyQMXBYMSYQDRJLN-UHFFFAOYSA-N
MW481.22 g/mol
LogP2.59
Rot. Bonds4

About N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide

N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide (PubChem CID 10814610) has the molecular formula C12H6BrF5N2O4S2 and a molecular weight of 481.22 g/mol. Its IUPAC name is N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
PubChem CID10814610
Molecular FormulaC12H6BrF5N2O4S2
Molecular Weight481.22 g/mol
Exact Mass479.89
IUPAC NameN-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIInChI=1S/C12H6BrF5N2O4S2/c13-5-3-4(25(19,21)22)1-2-6(5)20-26(23,24)12-10(17)8(15)7(14)9(16)11(12)18/h1-3,20H,(H2,19,21,22)
InChIKeyQMXBYMSYQDRJLN-UHFFFAOYSA-N
XLogP2.59
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
The IUPAC name of N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide (CID 10814610) is N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide is NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
The InChIKey is QMXBYMSYQDRJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF5N2O4S2/c13-5-3-4(25(19,21)22)1-2-6(5)20-26(23,24)12-10(17)8(15)7(14)9(16)11(12)18/h1-3,20H,(H2,19,21,22).
What are the key properties of N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide?
N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide has a molecular weight of 481.22 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-sulfamoylphenyl)-2,3,4,5,6-pentafluorobenzenesulfonamide is sourced from PubChem (CID 10814610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).