(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile

C25H36N2O3S — CID 142966287

IUPAC(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile
SMILES[H]/N=C/C(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)CCC2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H36N2O3S/c1-24(2,3)21-14-19(15-22(23(21)28)25(4,5)17-27)13-20(16-26)31(29,30)12-11-18-9-7-6-8-10-18/h13-15,17-18,27-28H,6-12H2,1-5H3/b20-13+,27-17+
InChIKeyFEXNJJUBUFWLMB-LAVBQMJGSA-N
MW444.64 g/mol
LogP5.87
Rot. Bonds7

About (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile

(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile (PubChem CID 142966287) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile
PubChem CID142966287
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Name(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile
SMILES[H]/N=C/C(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)CCC2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H36N2O3S/c1-24(2,3)21-14-19(15-22(23(21)28)25(4,5)17-27)13-20(16-26)31(29,30)12-11-18-9-7-6-8-10-18/h13-15,17-18,27-28H,6-12H2,1-5H3/b20-13+,27-17+
InChIKeyFEXNJJUBUFWLMB-LAVBQMJGSA-N
XLogP5.87
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Propenenitrile, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-(methylsulfonyl)-
CID 6448193
(E)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
CID 22000572
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
CID 22000601
(Z)-3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
CID 70240475
3-[4-Hydroxy-3,5-di(propan-2-yl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
CID 70240477
3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
CID 73858593
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]prop-2-enenitrile
CID 88229297
3-(3,5-Ditert-butyl-4-hydroxyphenyl)-2-methylsulfonylprop-2-enenitrile
CID 3068710
(E)-3-(3,5-Di-Tert-Butyl-4-Hydroxy-Phenyl)-2-Methanesulfonyl-Acrylonitrile
CID 6510091
(E)-2-Cyanomethylsulfonyl-3-(3,5-diisopropyl-4-hydroxyphenyl)acrylonitrile
CID 9905645
(E)-3-(3,5-di-t-butyl-4-hydroxyphenyl)-2-(cyanomethylsulfonyl)acrylonitrile
CID 9968867
(E,E)-2-[[1--Cyano-2-(3,5-diisopropyl-4-hydroxyphenyl)ethenyl]sulfonyl]-3-(3,5-diisopropyl-4-hydroxyphenyl)acrylonitrile
CID 10186353

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile (CID 142966287) is (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile is [H]/N=C/C(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)CCC2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
The InChIKey is FEXNJJUBUFWLMB-LAVBQMJGSA-N. The full InChI is InChI=1S/C25H36N2O3S/c1-24(2,3)21-14-19(15-22(23(21)28)25(4,5)17-27)13-20(16-26)31(29,30)12-11-18-9-7-6-8-10-18/h13-15,17-18,27-28H,6-12H2,1-5H3/b20-13+,27-17+.
What are the key properties of (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile?
(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile has a molecular weight of 444.64 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile is sourced from PubChem (CID 142966287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).