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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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).