2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide

C18H12F5N3O6S3 — CID 10721547

IUPAC2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIInChI=1S/C18H12F5N3O6S3/c19-13-14(20)16(22)18(17(23)15(13)21)35(31,32)25-9-4-6-11(7-5-9)34(29,30)26-10-2-1-3-12(8-10)33(24,27)28/h1-8,25-26H,(H2,24,27,28)
InChIKeySQZONXIFLFPAAY-UHFFFAOYSA-N
MW557.50 g/mol
LogP2.63
Rot. Bonds7

About 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 10721547) has the molecular formula C18H12F5N3O6S3 and a molecular weight of 557.50 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide
PubChem CID10721547
Molecular FormulaC18H12F5N3O6S3
Molecular Weight557.50 g/mol
Exact Mass556.98
IUPAC Name2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1
InChIInChI=1S/C18H12F5N3O6S3/c19-13-14(20)16(22)18(17(23)15(13)21)35(31,32)25-9-4-6-11(7-5-9)34(29,30)26-10-2-1-3-12(8-10)33(24,27)28/h1-8,25-26H,(H2,24,27,28)
InChIKeySQZONXIFLFPAAY-UHFFFAOYSA-N
XLogP2.63
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.50
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide (CID 10721547) is 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)cc2)c1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is SQZONXIFLFPAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5N3O6S3/c19-13-14(20)16(22)18(17(23)15(13)21)35(31,32)25-9-4-6-11(7-5-9)34(29,30)26-10-2-1-3-12(8-10)33(24,27)28/h1-8,25-26H,(H2,24,27,28).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 557.50 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[4-[(3-sulfamoylphenyl)sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 10721547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).