[3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid

C11H18BNO5S — CID 127255480

IUPAC[3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid
SMILESCCN(CC)S(=O)(=O)c1cc(OC)cc(B(O)O)c1
InChIInChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)11-7-9(12(14)15)6-10(8-11)18-3/h6-8,14-15H,4-5H2,1-3H3
InChIKeyMTQBMEARIURRGL-UHFFFAOYSA-N
MW287.15 g/mol
LogP-0.59
Rot. Bonds6

About [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid

[3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid (PubChem CID 127255480) has the molecular formula C11H18BNO5S and a molecular weight of 287.15 g/mol. Its IUPAC name is [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid
PubChem CID127255480
Molecular FormulaC11H18BNO5S
Molecular Weight287.15 g/mol
Exact Mass287.10
IUPAC Name[3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid
SMILESCCN(CC)S(=O)(=O)c1cc(OC)cc(B(O)O)c1
InChIInChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)11-7-9(12(14)15)6-10(8-11)18-3/h6-8,14-15H,4-5H2,1-3H3
InChIKeyMTQBMEARIURRGL-UHFFFAOYSA-N
XLogP-0.59
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethoxyphenyl) 3-(diethylsulfamoyl)benzoate
CID 8753259
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
N,N-diethyl-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 60754894
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-3-methoxybenzenesulfonamide
CID 81260224
4-bromo-N,N-diethyl-3-methoxybenzenesulfonamide
CID 850059
4-(diethylsulfamoyl)-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 46586645
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,5-dimethoxybenzenesulfonamide
CID 166223276
N,N-diethyl-4-(hydroxymethyl)-3-[[3-(hydroxymethyl)-5-methoxyphenyl]sulfonylamino]benzenesulfonamide
CID 171717431
5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
CID 139918878
N-(3-aminopropyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 43136907
N-ethyl-N-(3-hydroxypropyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115755468
N-ethyl-N-[2-[ethyl-(3-hydroxyphenyl)sulfonylamino]ethyl]-3-hydroxybenzenesulfonamide
CID 46232296

Frequently Asked Questions

What is the IUPAC name of [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid?
The IUPAC name of [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid (CID 127255480) is [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid.
What is the SMILES notation for [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid?
The canonical SMILES for [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid is CCN(CC)S(=O)(=O)c1cc(OC)cc(B(O)O)c1.
What is the InChIKey of [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid?
The InChIKey is MTQBMEARIURRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO5S/c1-4-13(5-2)19(16,17)11-7-9(12(14)15)6-10(8-11)18-3/h6-8,14-15H,4-5H2,1-3H3.
What are the key properties of [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid?
[3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid has a molecular weight of 287.15 g/mol, XLogP of -0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylsulfamoyl)-5-methoxyphenyl]boronic acid is sourced from PubChem (CID 127255480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).