5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide

C13H21BrN2O3S — CID 114625910

IUPAC5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C13H21BrN2O3S/c1-5-16(8-13(3,4)17)20(18,19)12-7-11(15)10(14)6-9(12)2/h6-7,17H,5,8,15H2,1-4H3
InChIKeyONHVJQDMOFDJMZ-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.12
Rot. Bonds5

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

5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide (PubChem CID 114625910) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
PubChem CID114625910
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C13H21BrN2O3S/c1-5-16(8-13(3,4)17)20(18,19)12-7-11(15)10(14)6-9(12)2/h6-7,17H,5,8,15H2,1-4H3
InChIKeyONHVJQDMOFDJMZ-UHFFFAOYSA-N
XLogP2.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide 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-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79381757
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114626005
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79380463
4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 79378929
2-amino-N-ethyl-N-(2-hydroxy-2-methylpropyl)-6-methylbenzenesulfonamide
CID 79382041
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
3-amino-N,4-diethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382428
2-amino-4-cyano-N-ethyl-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79382438
5-amino-4-bromo-N-cyclopentyl-N-ethyl-2-methylbenzenesulfonamide
CID 114625120
3-amino-4-bromo-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 113288382
5-chloro-N-ethyl-N-(2-hydroxy-2-methylpropyl)-4-methylthiophene-2-sulfonamide
CID 103100248
5-amino-4-bromo-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 114625278

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide (CID 114625910) is 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide is CCN(CC(C)(C)O)S(=O)(=O)c1cc(N)c(Br)cc1C.
What is the InChIKey of 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is ONHVJQDMOFDJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-5-16(8-13(3,4)17)20(18,19)12-7-11(15)10(14)6-9(12)2/h6-7,17H,5,8,15H2,1-4H3.
What are the key properties of 5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.12, 5 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-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114625910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).