4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide

C11H9F9N2O4S2 — CID 10695589

IUPAC4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F9N2O4S2/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(25,26)22-5-6-1-3-7(4-2-6)27(21,23)24/h1-4,22H,5H2,(H2,21,23,24)
InChIKeyNKOJPSBDTKOPFN-UHFFFAOYSA-N
MW468.32 g/mol
LogP2.18
Rot. Bonds7

About 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide

4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide (PubChem CID 10695589) has the molecular formula C11H9F9N2O4S2 and a molecular weight of 468.32 g/mol. Its IUPAC name is 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide
PubChem CID10695589
Molecular FormulaC11H9F9N2O4S2
Molecular Weight468.32 g/mol
Exact Mass467.99
IUPAC Name4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H9F9N2O4S2/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(25,26)22-5-6-1-3-7(4-2-6)27(21,23)24/h1-4,22H,5H2,(H2,21,23,24)
InChIKeyNKOJPSBDTKOPFN-UHFFFAOYSA-N
XLogP2.18
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide?
The IUPAC name of 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide (CID 10695589) is 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide?
The InChIKey is NKOJPSBDTKOPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9N2O4S2/c12-8(13,10(16,17)18)9(14,15)11(19,20)28(25,26)22-5-6-1-3-7(4-2-6)27(21,23)24/h1-4,22H,5H2,(H2,21,23,24).
What are the key properties of 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide?
4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide has a molecular weight of 468.32 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 10695589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).