(NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide

C36H45NO2SSi — CID 71764726

IUPAC(NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide
SMILES[2H]/C(=N\S(=O)(=O)c1ccc(C)cc1)C([2H])(C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C36H45NO2SSi/c1-26-15-17-32(18-16-26)40(38,39)37-24-31(35-29-20-27-19-28(22-29)23-30(35)21-27)25-41(36(2,3)4,33-11-7-5-8-12-33)34-13-9-6-10-14-34/h5-18,24,27-31,35H,19-23,25H2,1-4H3/b37-24+/i24D,31D
InChIKeyHQYIQPLOJMZQLK-JTIWQQTCSA-N
MW585.93 g/mol
LogP7.51
Rot. Bonds8

About (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide

(NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide (PubChem CID 71764726) has the molecular formula C36H45NO2SSi and a molecular weight of 585.93 g/mol. Its IUPAC name is (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide
PubChem CID71764726
Molecular FormulaC36H45NO2SSi
Molecular Weight585.93 g/mol
Exact Mass585.31
IUPAC Name(NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide
SMILES[2H]/C(=N\S(=O)(=O)c1ccc(C)cc1)C([2H])(C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C36H45NO2SSi/c1-26-15-17-32(18-16-26)40(38,39)37-24-31(35-29-20-27-19-28(22-29)23-30(35)21-27)25-41(36(2,3)4,33-11-7-5-8-12-33)34-13-9-6-10-14-34/h5-18,24,27-31,35H,19-23,25H2,1-4H3/b37-24+/i24D,31D
InChIKeyHQYIQPLOJMZQLK-JTIWQQTCSA-N
XLogP7.51
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.93
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-(2-adamantylmethylidene)-4-methylbenzenesulfonamide
CID 12033708
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
4-methyl-N-[oxo(diphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 12506494
tert-butyl-[[5-methyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]-4,5-dihydroimidazol-4-yl]methyl]-diphenylsilane
CID 101379315
tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
CID 59053091
ethyl (2E)-2-(4-methylphenyl)sulfonyliminoacetate
CID 10923109
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
tert-butyl-(4-methylphenyl)-diphenylsilane
CID 140525033
N-ethyl-N-methyl-N'-(4-methylphenyl)sulfonylmethanimidamide
CID 146170089
N-[(1S)-1-(1-adamantyl)ethyl]imino-4-methylbenzenesulfonamide
CID 35580422
4-methyl-N-[oxo-phenyl-(2,4,6-trimethylphenyl)-λ6-sulfanylidene]benzenesulfonamide
CID 15890169
4-methyl-N-[4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butylidene]benzenesulfonamide
CID 152780195

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide (CID 71764726) is (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide is [2H]/C(=N\S(=O)(=O)c1ccc(C)cc1)C([2H])(C[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide?
The InChIKey is HQYIQPLOJMZQLK-JTIWQQTCSA-N. The full InChI is InChI=1S/C36H45NO2SSi/c1-26-15-17-32(18-16-26)40(38,39)37-24-31(35-29-20-27-19-28(22-29)23-30(35)21-27)25-41(36(2,3)4,33-11-7-5-8-12-33)34-13-9-6-10-14-34/h5-18,24,27-31,35H,19-23,25H2,1-4H3/b37-24+/i24D,31D.
What are the key properties of (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide?
(NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide has a molecular weight of 585.93 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(2-adamantyl)-3-[tert-butyl(diphenyl)silyl]-1,2-dideuteriopropylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71764726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).