5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide

C13H21BrN2O3S — CID 114940420

IUPAC5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C13H21BrN2O3S/c1-5-19-13(3,4)8-16-20(17,18)12-7-11(15)10(14)6-9(12)2/h6-7,16H,5,8,15H2,1-4H3
InChIKeyBQBQUSPVUFUDEY-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.43
Rot. Bonds6

About 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide

5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide (PubChem CID 114940420) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
PubChem CID114940420
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C13H21BrN2O3S/c1-5-19-13(3,4)8-16-20(17,18)12-7-11(15)10(14)6-9(12)2/h6-7,16H,5,8,15H2,1-4H3
InChIKeyBQBQUSPVUFUDEY-UHFFFAOYSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940395
5-amino-4-bromo-N-[2-ethyl-2-(hydroxymethyl)butyl]-2-methylbenzenesulfonamide
CID 106249898
5-amino-4-bromo-2-methyl-N-(2-methylbutyl)benzenesulfonamide
CID 114625611
2-[(5-amino-4-bromo-2-methylphenyl)sulfonylamino]-N,N-diethylacetamide
CID 114626087
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 104758539
5-amino-4-bromo-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 114626119
4-amino-2,6-dichloro-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114940424
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460098
N-(2-amino-2-methylpropyl)-4-bromo-2,5-dimethylbenzenesulfonamide;hydrochloride
CID 119987988
3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide
CID 114943745

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide (CID 114940420) is 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide is CCOC(C)(C)CNS(=O)(=O)c1cc(N)c(Br)cc1C.
What is the InChIKey of 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is BQBQUSPVUFUDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-5-19-13(3,4)8-16-20(17,18)12-7-11(15)10(14)6-9(12)2/h6-7,16H,5,8,15H2,1-4H3.
What are the key properties of 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114940420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).