4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C10H9BrCl2F3NO2S — CID 79040421

IUPAC4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2F3NO2S/c11-6-4-7(12)9(8(13)5-6)20(18,19)17-3-1-2-10(14,15)16/h4-5,17H,1-3H2
InChIKeyZLTXQNIGJISDOU-UHFFFAOYSA-N
MW415.06 g/mol
LogP4.38
Rot. Bonds5

About 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide

4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 79040421) has the molecular formula C10H9BrCl2F3NO2S and a molecular weight of 415.06 g/mol. Its IUPAC name is 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID79040421
Molecular FormulaC10H9BrCl2F3NO2S
Molecular Weight415.06 g/mol
Exact Mass412.89
IUPAC Name4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C10H9BrCl2F3NO2S/c11-6-4-7(12)9(8(13)5-6)20(18,19)17-3-1-2-10(14,15)16/h4-5,17H,1-3H2
InChIKeyZLTXQNIGJISDOU-UHFFFAOYSA-N
XLogP4.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 79040421) is 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide is O=S(=O)(NCCCC(F)(F)F)c1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is ZLTXQNIGJISDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrCl2F3NO2S/c11-6-4-7(12)9(8(13)5-6)20(18,19)17-3-1-2-10(14,15)16/h4-5,17H,1-3H2.
What are the key properties of 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 415.06 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dichloro-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 79040421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).