N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide

C32H52BNO5SSi2 — CID 135061997

IUPACN-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)/C(B2OC(C)(C)C(C)(C)O2)=C(\CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C32H52BNO5SSi2/c1-25-19-21-26(22-20-25)40(35,36)34(9)29(33-38-31(5,6)32(7,8)39-33)28(23-24-37-42(12,13)30(2,3)4)41(10,11)27-17-15-14-16-18-27/h14-22H,23-24H2,1-13H3/b29-28+
InChIKeyOYKZCNJGSPYSJJ-ZQHSETAFSA-N
MW629.82 g/mol
LogP7.07
Rot. Bonds10

About N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide

N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 135061997) has the molecular formula C32H52BNO5SSi2 and a molecular weight of 629.82 g/mol. Its IUPAC name is N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide
PubChem CID135061997
Molecular FormulaC32H52BNO5SSi2
Molecular Weight629.82 g/mol
Exact Mass629.32
IUPAC NameN-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)/C(B2OC(C)(C)C(C)(C)O2)=C(\CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)c2ccccc2)cc1
InChIInChI=1S/C32H52BNO5SSi2/c1-25-19-21-26(22-20-25)40(35,36)34(9)29(33-38-31(5,6)32(7,8)39-33)28(23-24-37-42(12,13)30(2,3)4)41(10,11)27-17-15-14-16-18-27/h14-22H,23-24H2,1-13H3/b29-28+
InChIKeyOYKZCNJGSPYSJJ-ZQHSETAFSA-N
XLogP7.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
methyl N-[(E)-5-[tert-butyl(diphenyl)silyl]oxypent-2-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 132942378
2-[1-fluoro-3-methyl-3-(4-methylphenyl)sulfonylbut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110119
tert-butyl-[(2R)-2-[dimethyl(phenyl)silyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoxy]-dimethylsilane
CID 135060739
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
N-[[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 24894727
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171455039
(2R,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 129009830
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10767988

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide (CID 135061997) is N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)/C(B2OC(C)(C)C(C)(C)O2)=C(\CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is OYKZCNJGSPYSJJ-ZQHSETAFSA-N. The full InChI is InChI=1S/C32H52BNO5SSi2/c1-25-19-21-26(22-20-25)40(35,36)34(9)29(33-38-31(5,6)32(7,8)39-33)28(23-24-37-42(12,13)30(2,3)4)41(10,11)27-17-15-14-16-18-27/h14-22H,23-24H2,1-13H3/b29-28+.
What are the key properties of N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide?
N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 629.82 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-2-[dimethyl(phenyl)silyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 135061997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).