2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide

C16H9F17N2O3S — CID 4617978

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H9F17N2O3S/c17-9(18,8(36)35-5-6-1-3-7(4-2-6)39(34,37)38)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H,35,36)(H2,34,37,38)
InChIKeyJHVJTHXQPPKMEA-UHFFFAOYSA-N
MW632.29 g/mol
LogP4.96
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide (PubChem CID 4617978) has the molecular formula C16H9F17N2O3S and a molecular weight of 632.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide
PubChem CID4617978
Molecular FormulaC16H9F17N2O3S
Molecular Weight632.29 g/mol
Exact Mass632.01
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H9F17N2O3S/c17-9(18,8(36)35-5-6-1-3-7(4-2-6)39(34,37)38)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H,35,36)(H2,34,37,38)
InChIKeyJHVJTHXQPPKMEA-UHFFFAOYSA-N
XLogP4.96
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.29
LogP ≤ 54.96
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide (CID 4617978) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide 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)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide?
The InChIKey is JHVJTHXQPPKMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F17N2O3S/c17-9(18,8(36)35-5-6-1-3-7(4-2-6)39(34,37)38)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H,35,36)(H2,34,37,38).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide has a molecular weight of 632.29 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[(4-sulfamoylphenyl)methyl]nonanamide is sourced from PubChem (CID 4617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).