N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide

C19H33NO3SSi — CID 10045518

IUPACN-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)/C=C/[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H33NO3SSi/c1-15-9-13-18(14-10-15)24(21,22)20-16(2)11-12-17(3)23-25(7,8)19(4,5)6/h9-14,16-17,20H,1-8H3/b12-11+/t16-,17-/m0/s1
InChIKeyXKXZQFXSGBEMOM-YFXCHKOLSA-N
MW383.63 g/mol
LogP4.63
Rot. Bonds7

About N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide

N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10045518) has the molecular formula C19H33NO3SSi and a molecular weight of 383.63 g/mol. Its IUPAC name is N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide
PubChem CID10045518
Molecular FormulaC19H33NO3SSi
Molecular Weight383.63 g/mol
Exact Mass383.20
IUPAC NameN-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)/C=C/[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H33NO3SSi/c1-15-9-13-18(14-10-15)24(21,22)20-16(2)11-12-17(3)23-25(7,8)19(4,5)6/h9-14,16-17,20H,1-8H3/b12-11+/t16-,17-/m0/s1
InChIKeyXKXZQFXSGBEMOM-YFXCHKOLSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypent-1-yn-3-yl]-4-methylbenzenesulfonamide
CID 10785209
N-[(E,1R)-1-[tert-butyl(dimethyl)silyl]-4,4-dimethylpent-2-enyl]-4-methylbenzenesulfonamide
CID 164684876
3-[tert-butyl(dimethyl)silyl]oxypentan-2-yl 4-methylbenzenesulfonate
CID 141319014
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methylpentan-2-yl]-4-methylbenzenesulfonamide
CID 134927468
2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(E)-5-[(4-methylphenyl)sulfonylamino]hex-3-enyl] 4-methylbenzenesulfonate
CID 146018306
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 71816821
N-[(E)-[2-bromo-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-3-pyridinyl]methylideneamino]-4-methylbenzenesulfonamide
CID 45102383
N-[tert-butyl(dimethyl)silyl]-4-methylbenzenesulfonamide
CID 91736357
N-[3-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 139840642

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide (CID 10045518) is N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)/C=C/[C@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is XKXZQFXSGBEMOM-YFXCHKOLSA-N. The full InChI is InChI=1S/C19H33NO3SSi/c1-15-9-13-18(14-10-15)24(21,22)20-16(2)11-12-17(3)23-25(7,8)19(4,5)6/h9-14,16-17,20H,1-8H3/b12-11+/t16-,17-/m0/s1.
What are the key properties of N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide?
N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 383.63 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-3-en-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10045518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).