(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

C18H17BrN2O3S — CID 15410492

IUPAC(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccn2)cc(Br)c1O
InChIInChI=1S/C18H17BrN2O3S/c1-18(2,3)14-9-12(10-15(19)17(14)22)8-13(11-20)25(23,24)16-6-4-5-7-21-16/h4-10,22H,1-3H3/b13-8+
InChIKeyRWUZREWBQXSMOA-MDWZMJQESA-N
MW421.32 g/mol
LogP4.19
Rot. Bonds3

About (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile

(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (PubChem CID 15410492) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
PubChem CID15410492
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC Name(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccn2)cc(Br)c1O
InChIInChI=1S/C18H17BrN2O3S/c1-18(2,3)14-9-12(10-15(19)17(14)22)8-13(11-20)25(23,24)16-6-4-5-7-21-16/h4-10,22H,1-3H3/b13-8+
InChIKeyRWUZREWBQXSMOA-MDWZMJQESA-N
XLogP4.19
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile
CID 22000594
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfonylprop-2-enenitrile
CID 11168464
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[4-(2-phenylethynyl)phenyl]sulfonylprop-2-enenitrile
CID 72826812
(Z)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-methoxyphenyl)sulfonylprop-2-enenitrile
CID 87616987
3-[(E)-1-cyano-2-(3,5-ditert-butyl-4-hydroxyphenyl)ethenyl]sulfonylbenzoic acid
CID 11775061
(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-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 3548179
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(furan-2-ylmethylsulfonyl)prop-2-enenitrile
CID 11315592
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214
(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 142891302
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 21221747

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile (CID 15410492) is (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)S(=O)(=O)c2ccccn2)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
The InChIKey is RWUZREWBQXSMOA-MDWZMJQESA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-18(2,3)14-9-12(10-15(19)17(14)22)8-13(11-20)25(23,24)16-6-4-5-7-21-16/h4-10,22H,1-3H3/b13-8+.
What are the key properties of (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile?
(E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile has a molecular weight of 421.32 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-tert-butyl-4-hydroxyphenyl)-2-pyridin-2-ylsulfonylprop-2-enenitrile is sourced from PubChem (CID 15410492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).