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

C21H28BNO4S — CID 102133707

IUPAC4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CB2OC(C)(C)C(C)(C)O2)c2ccccc2)cc1
InChIInChI=1S/C21H28BNO4S/c1-16-11-13-18(14-12-16)28(24,25)23-19(17-9-7-6-8-10-17)15-22-26-20(2,3)21(4,5)27-22/h6-14,19,23H,15H2,1-5H3
InChIKeyOGRXEZXYGKRNHH-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.11
Rot. Bonds6

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

4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide (PubChem CID 102133707) has the molecular formula C21H28BNO4S and a molecular weight of 401.34 g/mol. Its IUPAC name is 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide
PubChem CID102133707
Molecular FormulaC21H28BNO4S
Molecular Weight401.34 g/mol
Exact Mass401.18
IUPAC Name4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(CB2OC(C)(C)C(C)(C)O2)c2ccccc2)cc1
InChIInChI=1S/C21H28BNO4S/c1-16-11-13-18(14-12-16)28(24,25)23-19(17-9-7-6-8-10-17)15-22-26-20(2,3)21(4,5)27-22/h6-14,19,23H,15H2,1-5H3
InChIKeyOGRXEZXYGKRNHH-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4-methylbenzenesulfonamide
CID 154718567
methyl 4-[1-[(4-methylphenyl)sulfonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzoate
CID 132522434
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
N-[(Z,1R)-1,4-diphenylbut-3-enyl]-4-methylbenzenesulfonamide
CID 11696524
4-methyl-N-(1-phenyl-4-phenylsulfanylpentyl)benzenesulfonamide
CID 152503716
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide (CID 102133707) is 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC(CB2OC(C)(C)C(C)(C)O2)c2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is OGRXEZXYGKRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO4S/c1-16-11-13-18(14-12-16)28(24,25)23-19(17-9-7-6-8-10-17)15-22-26-20(2,3)21(4,5)27-22/h6-14,19,23H,15H2,1-5H3.
What are the key properties of 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide?
4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 401.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 102133707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).