2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate

C31H50N4O7SSi — CID 90766428

IUPAC2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCCCCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)CCOC(=O)NCCC[Si](OCC)(OCC)OCC)cc2)cc1
InChIInChI=1S/C31H50N4O7SSi/c1-6-10-11-12-25-43(37,38)30-20-16-28(17-21-30)34-33-27-14-18-29(19-15-27)35(5)23-24-39-31(36)32-22-13-26-44(40-7-2,41-8-3)42-9-4/h14-21H,6-13,22-26H2,1-5H3,(H,32,36)/b34-33+
InChIKeyOIOGMMFBVXYTAX-JEIPZWNWSA-N
MW650.92 g/mol
LogP7.06
Rot. Bonds22

About 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate

2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate (PubChem CID 90766428) has the molecular formula C31H50N4O7SSi and a molecular weight of 650.92 g/mol. Its IUPAC name is 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
PubChem CID90766428
Molecular FormulaC31H50N4O7SSi
Molecular Weight650.92 g/mol
Exact Mass650.32
IUPAC Name2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
SMILESCCCCCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)CCOC(=O)NCCC[Si](OCC)(OCC)OCC)cc2)cc1
InChIInChI=1S/C31H50N4O7SSi/c1-6-10-11-12-25-43(37,38)30-20-16-28(17-21-30)34-33-27-14-18-29(19-15-27)35(5)23-24-39-31(36)32-22-13-26-44(40-7-2,41-8-3)42-9-4/h14-21H,6-13,22-26H2,1-5H3,(H,32,36)/b34-33+
InChIKeyOIOGMMFBVXYTAX-JEIPZWNWSA-N
XLogP7.06
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.92
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

octadecyl N-(3-triethoxysilylpropyl)carbamate
CID 58802948
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
4-[[4-(dimethylamino)phenyl]diazenyl]-N-(3-triethoxysilylpropyl)benzamide
CID 91272770
2-[4-[(4,5-dicyano-1H-imidazol-2-yl)diazenyl]-N-ethylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 136901798
2-[N-methyl-4-[[4-(2-methylbutylsulfonyl)phenyl]diazenyl]anilino]ethyl prop-2-enoate
CID 19020022
ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane
CID 157470777
2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
CID 58150321
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
3-[3-(N-[3-[3-(3-triethoxysilylpropylcarbamoyloxy)propyl]phenyl]anilino)phenyl]propyl N-(3-triethoxysilylpropyl)carbamate
CID 21136797
[3-oxo-3-(3-triethoxysilylpropylamino)propyl] N-(3-triethoxysilylpropyl)carbamate
CID 123219063
2-[4-(3-triethoxysilylpropylcarbamoylamino)phenyl]sulfonylacetate
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate (CID 90766428) is 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate is CCCCCCS(=O)(=O)c1ccc(/N=N/c2ccc(N(C)CCOC(=O)NCCC[Si](OCC)(OCC)OCC)cc2)cc1.
What is the InChIKey of 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is OIOGMMFBVXYTAX-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H50N4O7SSi/c1-6-10-11-12-25-43(37,38)30-20-16-28(17-21-30)34-33-27-14-18-29(19-15-27)35(5)23-24-39-31(36)32-22-13-26-44(40-7-2,41-8-3)42-9-4/h14-21H,6-13,22-26H2,1-5H3,(H,32,36)/b34-33+.
What are the key properties of 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate?
2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 650.92 g/mol, XLogP of 7.06, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hexylsulfonylphenyl)diazenyl]-N-methylanilino]ethyl N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 90766428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).