2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide

C11H8F5N3O2S — CID 4127256

IUPAC2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cnc[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3O2S/c12-6-7(13)9(15)11(10(16)8(6)14)22(20,21)19-2-1-5-3-17-4-18-5/h3-4,19H,1-2H2,(H,17,18)
InChIKeyKKJQFVYPUSXPPG-UHFFFAOYSA-N
MW341.26 g/mol
LogP1.63
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide

2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 4127256) has the molecular formula C11H8F5N3O2S and a molecular weight of 341.26 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
PubChem CID4127256
Molecular FormulaC11H8F5N3O2S
Molecular Weight341.26 g/mol
Exact Mass341.03
IUPAC Name2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1cnc[nH]1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H8F5N3O2S/c12-6-7(13)9(15)11(10(16)8(6)14)22(20,21)19-2-1-5-3-17-4-18-5/h3-4,19H,1-2H2,(H,17,18)
InChIKeyKKJQFVYPUSXPPG-UHFFFAOYSA-N
XLogP1.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide (CID 4127256) is 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide is O=S(=O)(NCCc1cnc[nH]1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is KKJQFVYPUSXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3O2S/c12-6-7(13)9(15)11(10(16)8(6)14)22(20,21)19-2-1-5-3-17-4-18-5/h3-4,19H,1-2H2,(H,17,18).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide?
2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 341.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 4127256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).