[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid

C13H16BN3O4S — CID 164859735

IUPAC[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid
SMILESCN(C)S(=O)(=O)c1ccc(-c2cc(B(O)O)cnc2N)cc1
InChIInChI=1S/C13H16BN3O4S/c1-17(2)22(20,21)11-5-3-9(4-6-11)12-7-10(14(18)19)8-16-13(12)15/h3-8,18-19H,1-2H3,(H2,15,16)
InChIKeyQUUXCJNWWZGASN-UHFFFAOYSA-N
MW321.17 g/mol
LogP-0.74
Rot. Bonds4

About [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid

[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid (PubChem CID 164859735) has the molecular formula C13H16BN3O4S and a molecular weight of 321.17 g/mol. Its IUPAC name is [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid
PubChem CID164859735
Molecular FormulaC13H16BN3O4S
Molecular Weight321.17 g/mol
Exact Mass321.10
IUPAC Name[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid
SMILESCN(C)S(=O)(=O)c1ccc(-c2cc(B(O)O)cnc2N)cc1
InChIInChI=1S/C13H16BN3O4S/c1-17(2)22(20,21)11-5-3-9(4-6-11)12-7-10(14(18)19)8-16-13(12)15/h3-8,18-19H,1-2H3,(H2,15,16)
InChIKeyQUUXCJNWWZGASN-UHFFFAOYSA-N
XLogP-0.74
TPSA116.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-amino-5-(4-methylsulfonylphenyl)-3-pyridinyl]benzamide
CID 53311138
3-[4-(methoxymethoxy)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 155561849
2-[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]-N-ethylspiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-1'-carboxamide
CID 164858958
4-[3-amino-2,4-dicyano-5-(4-methylphenyl)phenyl]-N,N-dimethylbenzenesulfonamide
CID 15304860
4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 3024163
3-(2-methoxypyrimidin-5-yl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311217
6-(2-amino-4-pyridinyl)-N,N-dimethylpyridine-3-sulfonamide
CID 171678680
4-(2-hydroxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 63102404
3-(4-fluorophenyl)-5-methylpyridin-2-amine;hydrochloride
CID 69015794
4-N,4-N-dimethylbenzene-1,4-disulfonamide
CID 16784503
2-amino-5-[4-[3-(dimethylsulfamoyl)phenyl]quinolin-6-yl]-N,N-dimethylpyridine-3-sulfonamide
CID 25167913
2-amino-5-chloro-N-[[3-(dimethylsulfamoyl)phenyl]methyl]pyridine-3-carboxamide;hydrochloride
CID 66877100

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid?
The IUPAC name of [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid (CID 164859735) is [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid?
The canonical SMILES for [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid is CN(C)S(=O)(=O)c1ccc(-c2cc(B(O)O)cnc2N)cc1.
What is the InChIKey of [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid?
The InChIKey is QUUXCJNWWZGASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BN3O4S/c1-17(2)22(20,21)11-5-3-9(4-6-11)12-7-10(14(18)19)8-16-13(12)15/h3-8,18-19H,1-2H3,(H2,15,16).
What are the key properties of [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid?
[6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid has a molecular weight of 321.17 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-[4-(dimethylsulfamoyl)phenyl]-3-pyridinyl]boronic acid is sourced from PubChem (CID 164859735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).