N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide

C39H43NO4SSi — CID 139840642

IUPACN-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H43NO4SSi/c1-30-26-28-34(29-27-30)45(42,43)40-37(39(41,32-18-10-6-11-19-32)33-20-12-7-13-21-33)31(2)44-46(38(3,4)5,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-29,31,37,40-41H,1-5H3
InChIKeyVIEBDLPITZJOMF-UHFFFAOYSA-N
MW649.93 g/mol
LogP6.54
Rot. Bonds11

About N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide

N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 139840642) has the molecular formula C39H43NO4SSi and a molecular weight of 649.93 g/mol. Its IUPAC name is N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID139840642
Molecular FormulaC39H43NO4SSi
Molecular Weight649.93 g/mol
Exact Mass649.27
IUPAC NameN-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H43NO4SSi/c1-30-26-28-34(29-27-30)45(42,43)40-37(39(41,32-18-10-6-11-19-32)33-20-12-7-13-21-33)31(2)44-46(38(3,4)5,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-29,31,37,40-41H,1-5H3
InChIKeyVIEBDLPITZJOMF-UHFFFAOYSA-N
XLogP6.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.93
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]naphthalene-1-sulfonamide
CID 139840624
N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)-4-nitrobenzenesulfonamide
CID 139840618
N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 139840623
2,5-dichloro-N-(1-hydroxy-1,1-diphenyl-3-trimethylsilyloxybutan-2-yl)benzenesulfonamide
CID 139840631
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
CID 101455227
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688
N-[(R)-[dimethyl(phenyl)silyl]-phenylmethyl]-4-methylbenzenesulfonamide
CID 132990503
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
N-[2-[3-(2-amino-1-hydroxy-1-phenylpropyl)phenyl]-2-[(4-methylphenyl)sulfonylamino]-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 69320190

Frequently Asked Questions

What is the IUPAC name of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide (CID 139840642) is N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is VIEBDLPITZJOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43NO4SSi/c1-30-26-28-34(29-27-30)45(42,43)40-37(39(41,32-18-10-6-11-19-32)33-20-12-7-13-21-33)31(2)44-46(38(3,4)5,35-22-14-8-15-23-35)36-24-16-9-17-25-36/h6-29,31,37,40-41H,1-5H3.
What are the key properties of N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide?
N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 649.93 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 139840642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).