2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide

C22H24N2O5S — CID 2207442

IUPAC2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H24N2O5S/c1-4-24(5-2)22(25)16-29-20-12-11-17(14-21(20)28-3)13-19(15-23)30(26,27)18-9-7-6-8-10-18/h6-14H,4-5,16H2,1-3H3/b19-13+
InChIKeyBFNKKBDTSNJJKJ-CPNJWEJPSA-N
MW428.51 g/mol
LogP3.28
Rot. Bonds9

About 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide

2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide (PubChem CID 2207442) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
PubChem CID2207442
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C22H24N2O5S/c1-4-24(5-2)22(25)16-29-20-12-11-17(14-21(20)28-3)13-19(15-23)30(26,27)18-9-7-6-8-10-18/h6-14H,4-5,16H2,1-3H3/b19-13+
InChIKeyBFNKKBDTSNJJKJ-CPNJWEJPSA-N
XLogP3.28
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(benzenesulfonyl)-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enenitrile
CID 1186468
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)-2-methoxyphenoxy]-N,N-diethylacetamide
CID 4778501
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenyl] furan-2-carboxylate
CID 17372950
(Z)-2-(benzenesulfonyl)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 1186479
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
(E)-3-(4-methoxy-3-phenylmethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 6213635
N,N-diethyl-2-(2-methoxy-4-prop-1-enylphenoxy)acetamide
CID 78766081
[4-[2-(benzenesulfonyl)-2-cyanoethenyl]-2-ethoxyphenyl] cyclohexanecarboxylate
CID 2956786
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide (CID 2207442) is 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide is CCN(CC)C(=O)COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide?
The InChIKey is BFNKKBDTSNJJKJ-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-4-24(5-2)22(25)16-29-20-12-11-17(14-21(20)28-3)13-19(15-23)30(26,27)18-9-7-6-8-10-18/h6-14H,4-5,16H2,1-3H3/b19-13+.
What are the key properties of 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide?
2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide has a molecular weight of 428.51 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(benzenesulfonyl)-2-cyanoethenyl]-2-methoxyphenoxy]-N,N-diethylacetamide is sourced from PubChem (CID 2207442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).