5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide

C13H14BrN3O3S — CID 81397679

IUPAC5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N(C)c1cccnc1
InChIInChI=1S/C13H14BrN3O3S/c1-17(9-4-3-5-16-8-9)21(18,19)13-7-11(15)10(14)6-12(13)20-2/h3-8H,15H2,1-2H3
InChIKeyQPLAOQQQJOSXIX-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.26
Rot. Bonds4

About 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide

5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide (PubChem CID 81397679) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide
PubChem CID81397679
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide
SMILESCOc1cc(Br)c(N)cc1S(=O)(=O)N(C)c1cccnc1
InChIInChI=1S/C13H14BrN3O3S/c1-17(9-4-3-5-16-8-9)21(18,19)13-7-11(15)10(14)6-12(13)20-2/h3-8H,15H2,1-2H3
InChIKeyQPLAOQQQJOSXIX-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 65206750
4-methoxy-N,3-dimethyl-N-pyridin-3-ylbenzenesulfonamide
CID 110752603
5-amino-2-methoxy-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79961726
5-amino-4-bromo-N,N-bis(cyanomethyl)-2-methoxybenzenesulfonamide
CID 81413836
methyl 3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]propanoate
CID 81397930
5-amino-4-bromo-N,2-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 114625565
3-[(5-amino-4-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106914002
4-amino-5-bromo-N-methyl-N-phenylpyridine-3-sulfonamide
CID 102538867
5-amino-2-methoxy-N,N,4-trimethylbenzenesulfonamide
CID 79973622
4-tert-butyl-N-methyl-N-pyridin-3-ylbenzenesulfonamide
CID 110752641
2-fluoro-4,5-dimethoxy-N-methyl-N-pyridin-4-ylbenzenesulfonamide
CID 167935434
5-amino-4-bromo-N-cyclopentyl-N-ethyl-2-methoxybenzenesulfonamide
CID 81396830

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide (CID 81397679) is 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide is COc1cc(Br)c(N)cc1S(=O)(=O)N(C)c1cccnc1.
What is the InChIKey of 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide?
The InChIKey is QPLAOQQQJOSXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-17(9-4-3-5-16-8-9)21(18,19)13-7-11(15)10(14)6-12(13)20-2/h3-8H,15H2,1-2H3.
What are the key properties of 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide?
5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide has a molecular weight of 372.24 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methoxy-N-methyl-N-pyridin-3-ylbenzenesulfonamide is sourced from PubChem (CID 81397679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).