tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate

C26H43NO5SSi — CID 10767988

IUPACtert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC#CC(CCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO5SSi/c1-11-22(18-20-31-34(9,10)26(6,7)8)13-12-19-27(24(28)32-25(3,4)5)33(29,30)23-16-14-21(2)15-17-23/h1,14-17,22H,12-13,18-20H2,2-10H3
InChIKeyZIUWRLZUAJHEMM-UHFFFAOYSA-N
MW509.79 g/mol
LogP6.36
Rot. Bonds10

About tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 10767988) has the molecular formula C26H43NO5SSi and a molecular weight of 509.79 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID10767988
Molecular FormulaC26H43NO5SSi
Molecular Weight509.79 g/mol
Exact Mass509.26
IUPAC Nametert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC#CC(CCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H43NO5SSi/c1-11-22(18-20-31-34(9,10)26(6,7)8)13-12-19-27(24(28)32-25(3,4)5)33(29,30)23-16-14-21(2)15-17-23/h1,14-17,22H,12-13,18-20H2,2-10H3
InChIKeyZIUWRLZUAJHEMM-UHFFFAOYSA-N
XLogP6.36
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.79
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10714880
tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10551649
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-[(E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)hex-5-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 11330537
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 101071338
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate
CID 101106526
tert-butyl-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]but-3-ynoxy]-dimethylsilane
CID 56850000
tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-N-phenylcarbamate
CID 67539980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 10767988) is tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate is C#CC(CCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is ZIUWRLZUAJHEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO5SSi/c1-11-22(18-20-31-34(9,10)26(6,7)8)13-12-19-27(24(28)32-25(3,4)5)33(29,30)23-16-14-21(2)15-17-23/h1,14-17,22H,12-13,18-20H2,2-10H3.
What are the key properties of tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 509.79 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 10767988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).