[3-(2-phenylethylsulfamoyl)phenyl]boronic acid

C14H16BNO4S — CID 86039072

IUPAC[3-(2-phenylethylsulfamoyl)phenyl]boronic acid
SMILESO=S(=O)(NCCc1ccccc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H16BNO4S/c17-15(18)13-7-4-8-14(11-13)21(19,20)16-10-9-12-5-2-1-3-6-12/h1-8,11,16-18H,9-10H2
InChIKeySBAPKQJWRFHKAR-UHFFFAOYSA-N
MW305.16 g/mol
LogP-0.11
Rot. Bonds6

About [3-(2-phenylethylsulfamoyl)phenyl]boronic acid

[3-(2-phenylethylsulfamoyl)phenyl]boronic acid (PubChem CID 86039072) has the molecular formula C14H16BNO4S and a molecular weight of 305.16 g/mol. Its IUPAC name is [3-(2-phenylethylsulfamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-phenylethylsulfamoyl)phenyl]boronic acid
PubChem CID86039072
Molecular FormulaC14H16BNO4S
Molecular Weight305.16 g/mol
Exact Mass305.09
IUPAC Name[3-(2-phenylethylsulfamoyl)phenyl]boronic acid
SMILESO=S(=O)(NCCc1ccccc1)c1cccc(B(O)O)c1
InChIInChI=1S/C14H16BNO4S/c17-15(18)13-7-4-8-14(11-13)21(19,20)16-10-9-12-5-2-1-3-6-12/h1-8,11,16-18H,9-10H2
InChIKeySBAPKQJWRFHKAR-UHFFFAOYSA-N
XLogP-0.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(methylaminomethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 106060159
3-(hydrazinecarbonyl)-N-(2-phenylethyl)benzenesulfonamide
CID 100656698
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
3-fluoro-N-[2-(3-fluorophenyl)ethyl]benzenesulfonamide
CID 18097170
N-(3-fluorophenyl)-3-(2-phenylethylsulfamoyl)benzamide
CID 109064976
4-(benzenesulfonamido)-N-(2-phenylethyl)benzenesulfonamide
CID 5222462
3-chloro-N-(3-phenylpropyl)benzenesulfonamide
CID 26948501
3-chloro-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 3482248
N-[2-(3,4-dihydroxyphenyl)ethyl]benzenesulfonamide
CID 90129375
4-fluoro-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 7314460
4-methoxy-3,5-dimethyl-N-(2-phenylethyl)benzenesulfonamide
CID 112822931
3-chloro-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61017413

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethylsulfamoyl)phenyl]boronic acid?
The IUPAC name of [3-(2-phenylethylsulfamoyl)phenyl]boronic acid (CID 86039072) is [3-(2-phenylethylsulfamoyl)phenyl]boronic acid.
What is the SMILES notation for [3-(2-phenylethylsulfamoyl)phenyl]boronic acid?
The canonical SMILES for [3-(2-phenylethylsulfamoyl)phenyl]boronic acid is O=S(=O)(NCCc1ccccc1)c1cccc(B(O)O)c1.
What is the InChIKey of [3-(2-phenylethylsulfamoyl)phenyl]boronic acid?
The InChIKey is SBAPKQJWRFHKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BNO4S/c17-15(18)13-7-4-8-14(11-13)21(19,20)16-10-9-12-5-2-1-3-6-12/h1-8,11,16-18H,9-10H2.
What are the key properties of [3-(2-phenylethylsulfamoyl)phenyl]boronic acid?
[3-(2-phenylethylsulfamoyl)phenyl]boronic acid has a molecular weight of 305.16 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethylsulfamoyl)phenyl]boronic acid is sourced from PubChem (CID 86039072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).