N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide

C14H23BrN2O2S — CID 106072927

IUPACN-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide
SMILESCCNCCCCS(=O)(=O)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H23BrN2O2S/c1-4-16-7-5-6-8-20(18,19)17-14-12(3)9-11(2)10-13(14)15/h9-10,16-17H,4-8H2,1-3H3
InChIKeyVPAOYPIYOURKHL-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.20
Rot. Bonds8

About N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide

N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide (PubChem CID 106072927) has the molecular formula C14H23BrN2O2S and a molecular weight of 363.32 g/mol. Its IUPAC name is N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide
PubChem CID106072927
Molecular FormulaC14H23BrN2O2S
Molecular Weight363.32 g/mol
Exact Mass362.07
IUPAC NameN-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide
SMILESCCNCCCCS(=O)(=O)Nc1c(C)cc(C)cc1Br
InChIInChI=1S/C14H23BrN2O2S/c1-4-16-7-5-6-8-20(18,19)17-14-12(3)9-11(2)10-13(14)15/h9-10,16-17H,4-8H2,1-3H3
InChIKeyVPAOYPIYOURKHL-UHFFFAOYSA-N
XLogP3.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-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

Related Compounds

N-(2-bromo-4,6-dimethylphenyl)-4-(methylamino)butane-1-sulfonamide
CID 106072928
4-(ethylamino)-N-(2,4,6-tribromophenyl)butane-1-sulfonamide
CID 106002477
N-(2,6-dibromo-4-methylphenyl)propane-1-sulfonamide
CID 60640320
4-chloro-N-(2,6-dibromo-4-methylphenyl)butane-1-sulfonamide
CID 116814857
N-(2-bromo-5-chloro-4-methylphenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106078934
N-(2,6-dibromophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 114142503
N-(5-bromo-3-methyl-2-pyridinyl)-4-(ethylamino)butane-1-sulfonamide
CID 106076772
4-(ethylamino)-N-(2,4,6-trifluorophenyl)butane-1-sulfonamide
CID 106069514
4-(ethylamino)-N-(2-fluoro-6-methylphenyl)butane-1-sulfonamide
CID 106083705
N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106067072
3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
CID 106002412
3-(ethylamino)-N-(5-methyl-3-pyridinyl)propane-1-sulfonamide
CID 106088035

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide (CID 106072927) is N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide is CCNCCCCS(=O)(=O)Nc1c(C)cc(C)cc1Br.
What is the InChIKey of N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide?
The InChIKey is VPAOYPIYOURKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2S/c1-4-16-7-5-6-8-20(18,19)17-14-12(3)9-11(2)10-13(14)15/h9-10,16-17H,4-8H2,1-3H3.
What are the key properties of N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide?
N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide has a molecular weight of 363.32 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-dimethylphenyl)-4-(ethylamino)butane-1-sulfonamide is sourced from PubChem (CID 106072927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).