4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide

C20H26BNO5S — CID 58696166

IUPAC4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C20H26BNO5S/c1-19(2)20(3,4)27-21(26-19)16-8-6-15(7-9-16)14-22-28(23,24)18-12-10-17(25-5)11-13-18/h6-13,22H,14H2,1-5H3
InChIKeyWDKDBGMUEUGUDL-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.47
Rot. Bonds6

About 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide

4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 58696166) has the molecular formula C20H26BNO5S and a molecular weight of 403.31 g/mol. Its IUPAC name is 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
PubChem CID58696166
Molecular FormulaC20H26BNO5S
Molecular Weight403.31 g/mol
Exact Mass403.16
IUPAC Name4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C20H26BNO5S/c1-19(2)20(3,4)27-21(26-19)16-8-6-15(7-9-16)14-22-28(23,24)18-12-10-17(25-5)11-13-18/h6-13,22H,14H2,1-5H3
InChIKeyWDKDBGMUEUGUDL-UHFFFAOYSA-N
XLogP2.47
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(4-methoxyphenyl)methyl]benzene-1,4-disulfonamide
CID 26527057
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
N-[(4-methoxyphenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332057
N-(2-methylsulfanylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 143499221
methyl 4-[(4-methoxyphenyl)methylsulfamoyl]benzoate
CID 26527056
N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3703506
4-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 28563195
4-[(4-methoxyphenyl)methylsulfamoyl]benzamide
CID 27186990
N-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 53217154
N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393
tert-butyl 2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]acetate
CID 20769580
N-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 811934

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide (CID 58696166) is 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is WDKDBGMUEUGUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BNO5S/c1-19(2)20(3,4)27-21(26-19)16-8-6-15(7-9-16)14-22-28(23,24)18-12-10-17(25-5)11-13-18/h6-13,22H,14H2,1-5H3.
What are the key properties of 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide?
4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 403.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 58696166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).