N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

C15H6BrF17N2O3S — CID 10747258

IUPACN-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
SMILESNS(=O)(=O)c1ccc(NC(=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)c(Br)c1
InChIInChI=1S/C15H6BrF17N2O3S/c16-5-3-4(39(34,37)38)1-2-6(5)35-7(36)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-3H,(H,35,36)(H2,34,37,38)
InChIKeyVGPAAQGVBUVQBT-UHFFFAOYSA-N
MW697.16 g/mol
LogP6.04
Rot. Bonds9

About N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide

N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (PubChem CID 10747258) has the molecular formula C15H6BrF17N2O3S and a molecular weight of 697.16 g/mol. Its IUPAC name is N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide.

Molecular Properties

Compound NameN-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
PubChem CID10747258
Molecular FormulaC15H6BrF17N2O3S
Molecular Weight697.16 g/mol
Exact Mass695.90
IUPAC NameN-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
SMILESNS(=O)(=O)c1ccc(NC(=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)c(Br)c1
InChIInChI=1S/C15H6BrF17N2O3S/c16-5-3-4(39(34,37)38)1-2-6(5)35-7(36)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-3H,(H,35,36)(H2,34,37,38)
InChIKeyVGPAAQGVBUVQBT-UHFFFAOYSA-N
XLogP6.04
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.16
LogP ≤ 56.04
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 N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The IUPAC name of N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide (CID 10747258) is N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide.
What is the SMILES notation for N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The canonical SMILES for N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is NS(=O)(=O)c1ccc(NC(=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)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
The InChIKey is VGPAAQGVBUVQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrF17N2O3S/c16-5-3-4(39(34,37)38)1-2-6(5)35-7(36)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)33/h1-3H,(H,35,36)(H2,34,37,38).
What are the key properties of N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide?
N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide has a molecular weight of 697.16 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-sulfamoylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide is sourced from PubChem (CID 10747258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).