2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide

C14H21BrFNO3S — CID 55915044

IUPAC2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCOC)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO3S/c1-4-12(5-2)17(8-9-20-3)21(18,19)14-7-6-11(16)10-13(14)15/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyTVJACDXRLLVGAC-UHFFFAOYSA-N
MW382.30 g/mol
LogP3.41
Rot. Bonds8

About 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide

2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 55915044) has the molecular formula C14H21BrFNO3S and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID55915044
Molecular FormulaC14H21BrFNO3S
Molecular Weight382.30 g/mol
Exact Mass381.04
IUPAC Name2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCOC)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C14H21BrFNO3S/c1-4-12(5-2)17(8-9-20-3)21(18,19)14-7-6-11(16)10-13(14)15/h6-7,10,12H,4-5,8-9H2,1-3H3
InChIKeyTVJACDXRLLVGAC-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide 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 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide (CID 55915044) is 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCOC)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is TVJACDXRLLVGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO3S/c1-4-12(5-2)17(8-9-20-3)21(18,19)14-7-6-11(16)10-13(14)15/h6-7,10,12H,4-5,8-9H2,1-3H3.
What are the key properties of 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide?
2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-(2-methoxyethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 55915044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).