4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide

C14H22BrNO2S — CID 3592900

IUPAC4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1ccc(Br)cc1CC
InChIInChI=1S/C14H22BrNO2S/c1-4-6-7-10-16(3)19(17,18)14-9-8-13(15)11-12(14)5-2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyUEXZJHSYIARFQJ-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.82
Rot. Bonds7

About 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide

4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide (PubChem CID 3592900) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide
PubChem CID3592900
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC Name4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide
SMILESCCCCCN(C)S(=O)(=O)c1ccc(Br)cc1CC
InChIInChI=1S/C14H22BrNO2S/c1-4-6-7-10-16(3)19(17,18)14-9-8-13(15)11-12(14)5-2/h8-9,11H,4-7,10H2,1-3H3
InChIKeyUEXZJHSYIARFQJ-UHFFFAOYSA-N
XLogP3.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide 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-ethyl-N-methyl-N-pentylbenzenesulfonamide?
The IUPAC name of 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide (CID 3592900) is 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide?
The canonical SMILES for 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide is CCCCCN(C)S(=O)(=O)c1ccc(Br)cc1CC.
What is the InChIKey of 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide?
The InChIKey is UEXZJHSYIARFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-4-6-7-10-16(3)19(17,18)14-9-8-13(15)11-12(14)5-2/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide?
4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide has a molecular weight of 348.31 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethyl-N-methyl-N-pentylbenzenesulfonamide is sourced from PubChem (CID 3592900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).