2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide

C14H9F13N2O3S — CID 3486369

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H9F13N2O3S/c15-9(16,8(30)29-5-6-1-3-7(4-2-6)33(28,31)32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4H,5H2,(H,29,30)(H2,28,31,32)
InChIKeyCWSCAZHIVRUESE-UHFFFAOYSA-N
MW532.28 g/mol
LogP3.69
Rot. Bonds8

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide (PubChem CID 3486369) has the molecular formula C14H9F13N2O3S and a molecular weight of 532.28 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide
PubChem CID3486369
Molecular FormulaC14H9F13N2O3S
Molecular Weight532.28 g/mol
Exact Mass532.01
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C14H9F13N2O3S/c15-9(16,8(30)29-5-6-1-3-7(4-2-6)33(28,31)32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4H,5H2,(H,29,30)(H2,28,31,32)
InChIKeyCWSCAZHIVRUESE-UHFFFAOYSA-N
XLogP3.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.28
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide (CID 3486369) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide is NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide?
The InChIKey is CWSCAZHIVRUESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F13N2O3S/c15-9(16,8(30)29-5-6-1-3-7(4-2-6)33(28,31)32)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h1-4H,5H2,(H,29,30)(H2,28,31,32).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide has a molecular weight of 532.28 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-[(4-sulfamoylphenyl)methyl]heptanamide is sourced from PubChem (CID 3486369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).