N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide

C21H28BNO5S — CID 154713228

IUPACN-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H28BNO5S/c1-15-7-13-18(14-8-15)29(24,25)23-19(16-9-11-17(26-6)12-10-16)22-27-20(2,3)21(4,5)28-22/h7-14,19,23H,1-6H3/t19-/m0/s1
InChIKeyHVTWJCAXELXSPT-IBGZPJMESA-N
MW417.34 g/mol
LogP3.65
Rot. Bonds6

About N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide

N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 154713228) has the molecular formula C21H28BNO5S and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID154713228
Molecular FormulaC21H28BNO5S
Molecular Weight417.34 g/mol
Exact Mass417.18
IUPAC NameN-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C21H28BNO5S/c1-15-7-13-18(14-8-15)29(24,25)23-19(16-9-11-17(26-6)12-10-16)22-27-20(2,3)21(4,5)28-22/h7-14,19,23H,1-6H3/t19-/m0/s1
InChIKeyHVTWJCAXELXSPT-IBGZPJMESA-N
XLogP3.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.65
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-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 154713229
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
N-[cyano-(4-methylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 110664230
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
CID 132522434
N-[(R)-1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134953908
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
N-[1-(4-methoxyphenyl)-2-nitrobutyl]-4-methylbenzenesulfonamide
CID 134984786
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide (CID 154713228) is N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide is COc1ccc([C@H](NS(=O)(=O)c2ccc(C)cc2)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is HVTWJCAXELXSPT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H28BNO5S/c1-15-7-13-18(14-8-15)29(24,25)23-19(16-9-11-17(26-6)12-10-16)22-27-20(2,3)21(4,5)28-22/h7-14,19,23H,1-6H3/t19-/m0/s1.
What are the key properties of N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide?
N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 417.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154713228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).