N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide

C34H39NO3SSi — CID 101455227

IUPACN-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C34H39NO3SSi/c1-28-20-24-31(25-21-28)39(36,37)35-30(23-22-29-14-8-5-9-15-29)26-27-38-40(34(2,3)4,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,30,35H,26-27H2,1-4H3/b23-22+/t30-/m1/s1
InChIKeyUNLVXQICPDSEHA-PIKQWGIYSA-N
MW569.84 g/mol
LogP6.32
Rot. Bonds11

About N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide

N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide (PubChem CID 101455227) has the molecular formula C34H39NO3SSi and a molecular weight of 569.84 g/mol. Its IUPAC name is N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
PubChem CID101455227
Molecular FormulaC34H39NO3SSi
Molecular Weight569.84 g/mol
Exact Mass569.24
IUPAC NameN-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C34H39NO3SSi/c1-28-20-24-31(25-21-28)39(36,37)35-30(23-22-29-14-8-5-9-15-29)26-27-38-40(34(2,3)4,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,30,35H,26-27H2,1-4H3/b23-22+/t30-/m1/s1
InChIKeyUNLVXQICPDSEHA-PIKQWGIYSA-N
XLogP6.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.84
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-1-phenylhex-1-en-3-yl]benzenesulfonamide
CID 102233869
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
(E,3S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-methyl-6-phenylhex-5-en-3-ol
CID 10026512
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-(hydroxymethyl)hept-6-en-2-yl]-4-methylbenzenesulfonamide
CID 12964130
N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 139840642
tert-butyl-[3-methyl-5-(4-phenoxyphenyl)pent-4-enoxy]-diphenylsilane
CID 139655776
N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
CID 101338892
N-[(E,3S,5S)-5-[[(S)-tert-butylsulfinyl]amino]-1,5,6-triphenylhex-1-en-3-yl]-4-methylbenzenesulfonamide
CID 11664388

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide (CID 101455227) is N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](/C=C/c2ccccc2)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is UNLVXQICPDSEHA-PIKQWGIYSA-N. The full InChI is InChI=1S/C34H39NO3SSi/c1-28-20-24-31(25-21-28)39(36,37)35-30(23-22-29-14-8-5-9-15-29)26-27-38-40(34(2,3)4,32-16-10-6-11-17-32)33-18-12-7-13-19-33/h5-25,30,35H,26-27H2,1-4H3/b23-22+/t30-/m1/s1.
What are the key properties of N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide?
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 569.84 g/mol, XLogP of 6.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101455227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).