5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide

C13H21BrN2O3S — CID 103460098

IUPAC5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C13H21BrN2O3S/c1-5-13(2,3)8-16-20(17,18)12-7-10(15)9(14)6-11(12)19-4/h6-7,16H,5,8,15H2,1-4H3
InChIKeyPPDGAIDADMPHMH-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.75
Rot. Bonds6

About 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide

5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide (PubChem CID 103460098) has the molecular formula C13H21BrN2O3S and a molecular weight of 365.29 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
PubChem CID103460098
Molecular FormulaC13H21BrN2O3S
Molecular Weight365.29 g/mol
Exact Mass364.05
IUPAC Name5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
SMILESCCC(C)(C)CNS(=O)(=O)c1cc(N)c(Br)cc1OC
InChIInChI=1S/C13H21BrN2O3S/c1-5-13(2,3)8-16-20(17,18)12-7-10(15)9(14)6-11(12)19-4/h6-7,16H,5,8,15H2,1-4H3
InChIKeyPPDGAIDADMPHMH-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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-4-bromo-N-(2-hydroxy-2-methylpropyl)-2-methoxybenzenesulfonamide
CID 81413927
5-amino-4-bromo-N-ethyl-2-methoxybenzenesulfonamide
CID 81414565
5-amino-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460090
5-amino-4-bromo-2-methoxy-N-prop-2-enylbenzenesulfonamide
CID 81414818
5-amino-4-bromo-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 81414481
2-[(5-amino-4-bromo-2-methoxyphenyl)sulfonylamino]-N-methylacetamide
CID 81414077
5-amino-N-(2,2-dimethylpropyl)-2-methoxy-4-methylbenzenesulfonamide
CID 79973629
5-amino-4-bromo-2-methoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 82941189
5-amino-4-bromo-N-butan-2-yl-2-methoxybenzenesulfonamide
CID 81414235
5-amino-4-bromo-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 81397762
2-amino-N-(2,2-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 103460076
5-amino-4-bromo-N-[(3-hydroxycyclobutyl)methyl]-2-methoxybenzenesulfonamide
CID 81414494

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide (CID 103460098) is 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide is CCC(C)(C)CNS(=O)(=O)c1cc(N)c(Br)cc1OC.
What is the InChIKey of 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide?
The InChIKey is PPDGAIDADMPHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3S/c1-5-13(2,3)8-16-20(17,18)12-7-10(15)9(14)6-11(12)19-4/h6-7,16H,5,8,15H2,1-4H3.
What are the key properties of 5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide?
5-amino-4-bromo-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 2.75, 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-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 103460098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).