[4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid

C15H18BNO5S — CID 144923697

IUPAC[4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C15H18BNO5S/c1-11-3-8-14(22-2)15(9-11)23(20,21)17-10-12-4-6-13(7-5-12)16(18)19/h3-9,17-19H,10H2,1-2H3
InChIKeyIEFIEWYQFHWMRA-UHFFFAOYSA-N
MW335.19 g/mol
LogP0.16
Rot. Bonds6

About [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid

[4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid (PubChem CID 144923697) has the molecular formula C15H18BNO5S and a molecular weight of 335.19 g/mol. Its IUPAC name is [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid
PubChem CID144923697
Molecular FormulaC15H18BNO5S
Molecular Weight335.19 g/mol
Exact Mass335.10
IUPAC Name[4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid
SMILESCOc1ccc(C)cc1S(=O)(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C15H18BNO5S/c1-11-3-8-14(22-2)15(9-11)23(20,21)17-10-12-4-6-13(7-5-12)16(18)19/h3-9,17-19H,10H2,1-2H3
InChIKeyIEFIEWYQFHWMRA-UHFFFAOYSA-N
XLogP0.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-5-methylbenzenesulfonamide
CID 110779814
2-methoxy-5-methyl-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 8777833
[4-[[(4-fluoro-3-methoxyphenyl)sulfonylamino]methyl]phenyl]boronic acid
CID 144923740
N-benzyl-2-methoxy-4-methylbenzenesulfonamide
CID 801458
2-methoxy-5-methyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzenesulfonamide
CID 113095698
2-methoxy-5-methyl-N-[(3-methyl-2-oxo-1H-quinolin-6-yl)methyl]benzenesulfonamide
CID 110666142
N-benzyl-5-ethyl-2-methoxybenzenesulfonamide
CID 847868
2-[(2-methoxy-5-methylphenyl)sulfonylamino]-N-methylacetamide
CID 8801649
5-chloro-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 3716409
5-bromo-N-[(3,5-dimethylphenyl)methyl]-2-methoxybenzenesulfonamide
CID 25047268
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 39624112
2,4-dimethyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 9190953

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid (CID 144923697) is [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid is COc1ccc(C)cc1S(=O)(=O)NCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid?
The InChIKey is IEFIEWYQFHWMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO5S/c1-11-3-8-14(22-2)15(9-11)23(20,21)17-10-12-4-6-13(7-5-12)16(18)19/h3-9,17-19H,10H2,1-2H3.
What are the key properties of [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid?
[4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid has a molecular weight of 335.19 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-methoxy-5-methylphenyl)sulfonylamino]methyl]phenyl]boronic acid is sourced from PubChem (CID 144923697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).