N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane

C50H61FN2O6S4Si2 — CID 159821677

IUPACN-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane
SMILESCC(C)(C)[Si](OCc1ccc(S(N)(=O)=O)cc1)(c1ccccc1)c1ccccc1.CSC(=NS(=O)(=O)c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)SC.[2H]CF
InChIInChI=1S/C26H31NO3S3Si.C23H27NO3SSi.CH3F/c1-26(2,3)34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)30-20-21-16-18-22(19-17-21)33(28,29)27-25(31-4)32-5;1-23(2,3)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)27-18-19-14-16-20(17-15-19)28(24,25)26;1-2/h6-19H,20H2,1-5H3;4-17H,18H2,1-3H3,(H2,24,25,26);1H3/i;;1D
InChIKeyNMHWZBFWOPNQNV-PRQZKWGPSA-N
MW990.49 g/mol
LogP9.53
Rot. Bonds13

About N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane

N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane (PubChem CID 159821677) has the molecular formula C50H61FN2O6S4Si2 and a molecular weight of 990.49 g/mol. Its IUPAC name is N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane.

Molecular Properties

Compound NameN-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane
PubChem CID159821677
Molecular FormulaC50H61FN2O6S4Si2
Molecular Weight990.49 g/mol
Exact Mass989.30
IUPAC NameN-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane
SMILESCC(C)(C)[Si](OCc1ccc(S(N)(=O)=O)cc1)(c1ccccc1)c1ccccc1.CSC(=NS(=O)(=O)c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)SC.[2H]CF
InChIInChI=1S/C26H31NO3S3Si.C23H27NO3SSi.CH3F/c1-26(2,3)34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)30-20-21-16-18-22(19-17-21)33(28,29)27-25(31-4)32-5;1-23(2,3)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)27-18-19-14-16-20(17-15-19)28(24,25)26;1-2/h6-19H,20H2,1-5H3;4-17H,18H2,1-3H3,(H2,24,25,26);1H3/i;;1D
InChIKeyNMHWZBFWOPNQNV-PRQZKWGPSA-N
XLogP9.53
TPSA125.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.49
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane with MolForge

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Related Compounds

tert-butyl-[(4-tert-butylphenyl)methoxy]-diphenylsilane
CID 135028969
2-[[tert-butyl(diphenyl)silyl]oxymethyl]thiophene-3-sulfonamide
CID 69018519
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11486184
5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methoxyphenol
CID 11269381
4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyridin-2-amine
CID 59295334
3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethoxycarbonylbenzoic acid
CID 10766489
tert-butyl-[[4-[3-(1,3-dioxolan-2-yl)propyl]phenyl]methoxy]-diphenylsilane
CID 19694134
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
4-amino-N-[bis(methylsulfanyl)methylidene]benzenesulfonamide;methyl ethanedithioate
CID 2754724
[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyphenyl]methanol
CID 69313641
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-4-phenylmethoxybutan-2-ol
CID 140879334
3-[tert-butyl(diphenyl)silyl]oxy-2-(methylamino)propanoic acid
CID 86196394

Frequently Asked Questions

What is the IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane?
The IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane (CID 159821677) is N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane.
What is the SMILES notation for N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane?
The canonical SMILES for N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane is CC(C)(C)[Si](OCc1ccc(S(N)(=O)=O)cc1)(c1ccccc1)c1ccccc1.CSC(=NS(=O)(=O)c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1)SC.[2H]CF.
What is the InChIKey of N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane?
The InChIKey is NMHWZBFWOPNQNV-PRQZKWGPSA-N. The full InChI is InChI=1S/C26H31NO3S3Si.C23H27NO3SSi.CH3F/c1-26(2,3)34(23-12-8-6-9-13-23,24-14-10-7-11-15-24)30-20-21-16-18-22(19-17-21)33(28,29)27-25(31-4)32-5;1-23(2,3)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)27-18-19-14-16-20(17-15-19)28(24,25)26;1-2/h6-19H,20H2,1-5H3;4-17H,18H2,1-3H3,(H2,24,25,26);1H3/i;;1D.
What are the key properties of N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane?
N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane has a molecular weight of 990.49 g/mol, XLogP of 9.53, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(methylsulfanyl)methylidene]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;4-[[tert-butyl(diphenyl)silyl]oxymethyl]benzenesulfonamide;deuterio(fluoro)methane is sourced from PubChem (CID 159821677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).