N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide

C9H9BrClF2NO2S — CID 43654224

IUPACN-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C9H9BrClF2NO2S/c10-7-4-6(12)5-8(13)9(7)14-17(15,16)3-1-2-11/h4-5,14H,1-3H2
InChIKeyXOZZNJZHSHCIEB-UHFFFAOYSA-N
MW348.60 g/mol
LogP3.10
Rot. Bonds5

About N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide

N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide (PubChem CID 43654224) has the molecular formula C9H9BrClF2NO2S and a molecular weight of 348.60 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide
PubChem CID43654224
Molecular FormulaC9H9BrClF2NO2S
Molecular Weight348.60 g/mol
Exact Mass346.92
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C9H9BrClF2NO2S/c10-7-4-6(12)5-8(13)9(7)14-17(15,16)3-1-2-11/h4-5,14H,1-3H2
InChIKeyXOZZNJZHSHCIEB-UHFFFAOYSA-N
XLogP3.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.60
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide 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 N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide (CID 43654224) is N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide is O=S(=O)(CCCCl)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide?
The InChIKey is XOZZNJZHSHCIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClF2NO2S/c10-7-4-6(12)5-8(13)9(7)14-17(15,16)3-1-2-11/h4-5,14H,1-3H2.
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide?
N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide has a molecular weight of 348.60 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 43654224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).