(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile

C23H34N2O3S — CID 11235464

IUPAC(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)N2CCCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34N2O3S/c1-22(2,3)19-14-17(15-20(21(19)26)23(4,5)6)13-18(16-24)29(27,28)25-11-9-7-8-10-12-25/h13-15,26H,7-12H2,1-6H3/b18-13+
InChIKeyIMSIWOLXQUGBDA-QGOAFFKASA-N
MW418.60 g/mol
LogP5.06
Rot. Bonds3

About (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile

(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 11235464) has the molecular formula C23H34N2O3S and a molecular weight of 418.60 g/mol. Its IUPAC name is (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID11235464
Molecular FormulaC23H34N2O3S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)N2CCCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34N2O3S/c1-22(2,3)19-14-17(15-20(21(19)26)23(4,5)6)13-18(16-24)29(27,28)25-11-9-7-8-10-12-25/h13-15,26H,7-12H2,1-6H3/b18-13+
InChIKeyIMSIWOLXQUGBDA-QGOAFFKASA-N
XLogP5.06
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile (CID 11235464) is (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)N2CCCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is IMSIWOLXQUGBDA-QGOAFFKASA-N. The full InChI is InChI=1S/C23H34N2O3S/c1-22(2,3)19-14-17(15-20(21(19)26)23(4,5)6)13-18(16-24)29(27,28)25-11-9-7-8-10-12-25/h13-15,26H,7-12H2,1-6H3/b18-13+.
What are the key properties of (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile?
(E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 418.60 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(azepan-1-ylsulfonyl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 11235464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).