2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile

C24H35NO3S — CID 73084990

IUPAC2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(C=C(C#N)S(=O)(=O)C2CCCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H35NO3S/c1-23(2,3)20-14-17(15-21(22(20)26)24(4,5)6)13-19(16-25)29(27,28)18-11-9-7-8-10-12-18/h13-15,18,26H,7-12H2,1-6H3
InChIKeyZIKJLVCRWDZBDI-UHFFFAOYSA-N
MW417.62 g/mol
LogP5.99
Rot. Bonds3

About 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile

2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 73084990) has the molecular formula C24H35NO3S and a molecular weight of 417.62 g/mol. Its IUPAC name is 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID73084990
Molecular FormulaC24H35NO3S
Molecular Weight417.62 g/mol
Exact Mass417.23
IUPAC Name2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(C=C(C#N)S(=O)(=O)C2CCCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H35NO3S/c1-23(2,3)20-14-17(15-21(22(20)26)24(4,5)6)13-19(16-25)29(27,28)18-11-9-7-8-10-12-18/h13-15,18,26H,7-12H2,1-6H3
InChIKeyZIKJLVCRWDZBDI-UHFFFAOYSA-N
XLogP5.99
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.62
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyclooctylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11305008
(Z)-2-cyclooctylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 87618076
(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
CID 11235464
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
CID 11168464
(E)-3-[3-tert-butyl-4-hydroxy-5-(1-imino-2-methylpropan-2-yl)phenyl]-2-(2-cyclohexylethylsulfonyl)prop-2-enenitrile
CID 142966287
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(methoxyamino)phenyl]sulfonylprop-2-enenitrile
CID 142966277
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
CID 11775061
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
CID 72826812
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
CID 11315592
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2,3-dihydrofuran-2-yl)phenyl]sulfonylprop-2-enenitrile
CID 11248298
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
CID 87616987

Frequently Asked Questions

What is the IUPAC name of 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile (CID 73084990) is 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile is CC(C)(C)c1cc(C=C(C#N)S(=O)(=O)C2CCCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is ZIKJLVCRWDZBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3S/c1-23(2,3)20-14-17(15-21(22(20)26)24(4,5)6)13-19(16-25)29(27,28)18-11-9-7-8-10-12-18/h13-15,18,26H,7-12H2,1-6H3.
What are the key properties of 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 417.62 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylsulfonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 73084990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).