N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide

C36H38N2O3SSi — CID 11678853

IUPACN-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2cn(C#CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C36H38N2O3SSi/c1-29-20-22-31(23-21-29)42(39,40)37-25-24-30-28-38(35-19-12-11-18-34(30)35)26-13-27-41-43(36(2,3)4,32-14-7-5-8-15-32)33-16-9-6-10-17-33/h5-12,14-23,28,37H,24-25,27H2,1-4H3
InChIKeyYCXANQUMSHZFOM-UHFFFAOYSA-N
MW606.86 g/mol
LogP5.86
Rot. Bonds9

About N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 11678853) has the molecular formula C36H38N2O3SSi and a molecular weight of 606.86 g/mol. Its IUPAC name is N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID11678853
Molecular FormulaC36H38N2O3SSi
Molecular Weight606.86 g/mol
Exact Mass606.24
IUPAC NameN-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2cn(C#CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3ccccc23)cc1
InChIInChI=1S/C36H38N2O3SSi/c1-29-20-22-31(23-21-29)42(39,40)37-25-24-30-28-38(35-19-12-11-18-34(30)35)26-13-27-41-43(36(2,3)4,32-14-7-5-8-15-32)33-16-9-6-10-17-33/h5-12,14-23,28,37H,24-25,27H2,1-4H3
InChIKeyYCXANQUMSHZFOM-UHFFFAOYSA-N
XLogP5.86
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-N-[2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 113083934
3,4-dimethyl-N-[2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 113083935
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
4-[tert-butyl(diphenyl)silyl]oxybut-2-ynyl methanesulfonate
CID 141229051
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
2-[3-[2-[(4-phenoxyphenyl)sulfonylamino]ethyl]indol-1-yl]propanoic acid
CID 70352178
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
CID 101455227
N-[2-[3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-pyridinyl]ethyl]-4-methylbenzenesulfonamide
CID 10670500

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide (CID 11678853) is N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2cn(C#CCO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)c3ccccc23)cc1.
What is the InChIKey of N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is YCXANQUMSHZFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O3SSi/c1-29-20-22-31(23-21-29)42(39,40)37-25-24-30-28-38(35-19-12-11-18-34(30)35)26-13-27-41-43(36(2,3)4,32-14-7-5-8-15-32)33-16-9-6-10-17-33/h5-12,14-23,28,37H,24-25,27H2,1-4H3.
What are the key properties of N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 606.86 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-[tert-butyl(diphenyl)silyl]oxyprop-1-ynyl]indol-3-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11678853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).