4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide

C13H21BrN2O2S — CID 65039299

IUPAC4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-4-13(5-2,6-3)16-19(17,18)12-8-7-10(15)9-11(12)14/h7-9,16H,4-6,15H2,1-3H3
InChIKeyOVZRNHFQQXBOMS-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.28
Rot. Bonds6

About 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide

4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide (PubChem CID 65039299) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
PubChem CID65039299
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C13H21BrN2O2S/c1-4-13(5-2,6-3)16-19(17,18)12-8-7-10(15)9-11(12)14/h7-9,16H,4-6,15H2,1-3H3
InChIKeyOVZRNHFQQXBOMS-UHFFFAOYSA-N
XLogP3.28
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide 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

5-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65206847
2-bromo-N-(3-ethylpentan-3-yl)-4-methylbenzenesulfonamide
CID 65042425
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
4-amino-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62525141
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
3-bromo-4-[3-(hydroxymethyl)pentan-3-ylsulfamoyl]benzoic acid
CID 62518923
2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039815
4-amino-2-bromo-N-(3,3-dimethylbutan-2-yl)benzenesulfonamide
CID 113457653
3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 115329475
4-amino-2-bromo-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106899208
4-amino-2-bromo-N-(2-hydroxy-2-methylpentyl)benzenesulfonamide
CID 106289563
4-amino-2,6-dibromo-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62523961

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide (CID 65039299) is 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide is CCC(CC)(CC)NS(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The InChIKey is OVZRNHFQQXBOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-4-13(5-2,6-3)16-19(17,18)12-8-7-10(15)9-11(12)14/h7-9,16H,4-6,15H2,1-3H3.
What are the key properties of 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide has a molecular weight of 349.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 65039299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).