2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide

C12H7F5N2O4S2 — CID 10716079

IUPAC2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H7F5N2O4S2/c13-7-8(14)10(16)12(11(17)9(7)15)25(22,23)19-5-2-1-3-6(4-5)24(18,20)21/h1-4,19H,(H2,18,20,21)
InChIKeyIMAKSOXXEGUJFY-UHFFFAOYSA-N
MW402.32 g/mol
LogP1.83
Rot. Bonds4

About 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide

2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide (PubChem CID 10716079) has the molecular formula C12H7F5N2O4S2 and a molecular weight of 402.32 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide
PubChem CID10716079
Molecular FormulaC12H7F5N2O4S2
Molecular Weight402.32 g/mol
Exact Mass401.98
IUPAC Name2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C12H7F5N2O4S2/c13-7-8(14)10(16)12(11(17)9(7)15)25(22,23)19-5-2-1-3-6(4-5)24(18,20)21/h1-4,19H,(H2,18,20,21)
InChIKeyIMAKSOXXEGUJFY-UHFFFAOYSA-N
XLogP1.83
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 51.83
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 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide (CID 10716079) is 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide is NS(=O)(=O)c1cccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide?
The InChIKey is IMAKSOXXEGUJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5N2O4S2/c13-7-8(14)10(16)12(11(17)9(7)15)25(22,23)19-5-2-1-3-6(4-5)24(18,20)21/h1-4,19H,(H2,18,20,21).
What are the key properties of 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide has a molecular weight of 402.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(3-sulfamoylphenyl)benzenesulfonamide is sourced from PubChem (CID 10716079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).