3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide

C11H14Br2FNO3S — CID 114280287

IUPAC3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)c(OCCCCCF)c(Br)c1
InChIInChI=1S/C11H14Br2FNO3S/c12-9-6-8(19(15,16)17)7-10(13)11(9)18-5-3-1-2-4-14/h6-7H,1-5H2,(H2,15,16,17)
InChIKeyPVQVDQFUOZFSQJ-UHFFFAOYSA-N
MW419.11 g/mol
LogP3.38
Rot. Bonds7

About 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide

3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide (PubChem CID 114280287) has the molecular formula C11H14Br2FNO3S and a molecular weight of 419.11 g/mol. Its IUPAC name is 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide
PubChem CID114280287
Molecular FormulaC11H14Br2FNO3S
Molecular Weight419.11 g/mol
Exact Mass416.90
IUPAC Name3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)c(OCCCCCF)c(Br)c1
InChIInChI=1S/C11H14Br2FNO3S/c12-9-6-8(19(15,16)17)7-10(13)11(9)18-5-3-1-2-4-14/h6-7H,1-5H2,(H2,15,16,17)
InChIKeyPVQVDQFUOZFSQJ-UHFFFAOYSA-N
XLogP3.38
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide?
The IUPAC name of 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide (CID 114280287) is 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide.
What is the SMILES notation for 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide?
The canonical SMILES for 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide is NS(=O)(=O)c1cc(Br)c(OCCCCCF)c(Br)c1.
What is the InChIKey of 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide?
The InChIKey is PVQVDQFUOZFSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2FNO3S/c12-9-6-8(19(15,16)17)7-10(13)11(9)18-5-3-1-2-4-14/h6-7H,1-5H2,(H2,15,16,17).
What are the key properties of 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide?
3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide has a molecular weight of 419.11 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(5-fluoropentoxy)benzenesulfonamide is sourced from PubChem (CID 114280287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).