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

C13H21BrN2O2S — CID 115329475

IUPAC3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H21BrN2O2S/c1-4-13(5-2,6-3)16-19(17,18)10-7-8-11(14)12(15)9-10/h7-9,16H,4-6,15H2,1-3H3
InChIKeySALQVPTXUMUJAL-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.28
Rot. Bonds6

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

3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide (PubChem CID 115329475) has the molecular formula C13H21BrN2O2S and a molecular weight of 349.29 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
PubChem CID115329475
Molecular FormulaC13H21BrN2O2S
Molecular Weight349.29 g/mol
Exact Mass348.05
IUPAC Name3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
SMILESCCC(CC)(CC)NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C13H21BrN2O2S/c1-4-13(5-2,6-3)16-19(17,18)10-7-8-11(14)12(15)9-10/h7-9,16H,4-6,15H2,1-3H3
InChIKeySALQVPTXUMUJAL-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'}

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Related Compounds

4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
5-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65206847
N-(3-ethylpentan-3-yl)-4-hydrazinylbenzenesulfonamide
CID 65042690
3-amino-4-bromo-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 107212467
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
3-amino-4-bromo-N-(5-bromo-2-methylphenyl)benzenesulfonamide
CID 115328843
3-amino-4-bromo-N-(4-methylsulfanylphenyl)benzenesulfonamide
CID 115328665
3-amino-4-bromo-N-(2-cyclopentylethyl)benzenesulfonamide
CID 115328855
N-[3-(aminomethyl)pentan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 61124942

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide (CID 115329475) is 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide is CCC(CC)(CC)NS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
The InChIKey is SALQVPTXUMUJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2S/c1-4-13(5-2,6-3)16-19(17,18)10-7-8-11(14)12(15)9-10/h7-9,16H,4-6,15H2,1-3H3.
What are the key properties of 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide?
3-amino-4-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 3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 115329475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).