2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide

C13H14BrN3O3S — CID 107117144

IUPAC2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Oc2cncc(Br)c2)c1N
InChIInChI=1S/C13H14BrN3O3S/c1-17(2)21(18,19)12-5-3-4-11(13(12)15)20-10-6-9(14)7-16-8-10/h3-8H,15H2,1-2H3
InChIKeyPKEZYAKUICBTMD-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.47
Rot. Bonds4

About 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide

2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide (PubChem CID 107117144) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide
PubChem CID107117144
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(Oc2cncc(Br)c2)c1N
InChIInChI=1S/C13H14BrN3O3S/c1-17(2)21(18,19)12-5-3-4-11(13(12)15)20-10-6-9(14)7-16-8-10/h3-8H,15H2,1-2H3
InChIKeyPKEZYAKUICBTMD-UHFFFAOYSA-N
XLogP2.47
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide (CID 107117144) is 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(Oc2cncc(Br)c2)c1N.
What is the InChIKey of 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PKEZYAKUICBTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-17(2)21(18,19)12-5-3-4-11(13(12)15)20-10-6-9(14)7-16-8-10/h3-8H,15H2,1-2H3.
What are the key properties of 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide?
2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide has a molecular weight of 372.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(5-bromo-3-pyridinyl)oxy]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107117144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).