(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide

C18H18N2O4S — CID 22000632

IUPAC(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)NCc2ccccc2)ccc1O
InChIInChI=1S/C18H18N2O4S/c1-2-24-18-11-15(8-9-17(18)21)10-16(12-19)25(22,23)20-13-14-6-4-3-5-7-14/h3-11,20-21H,2,13H2,1H3/b16-10+
InChIKeyWICIHKSGCYPGAJ-MHWRWJLKSA-N
MW358.42 g/mol
LogP2.77
Rot. Bonds7

About (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide

(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide (PubChem CID 22000632) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide.

Molecular Properties

Compound Name(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide
PubChem CID22000632
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Name(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide
SMILESCCOc1cc(/C=C(\C#N)S(=O)(=O)NCc2ccccc2)ccc1O
InChIInChI=1S/C18H18N2O4S/c1-2-24-18-11-15(8-9-17(18)21)10-16(12-19)25(22,23)20-13-14-6-4-3-5-7-14/h3-11,20-21H,2,13H2,1H3/b16-10+
InChIKeyWICIHKSGCYPGAJ-MHWRWJLKSA-N
XLogP2.77
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(4-chlorophenyl)methylsulfonyl]-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 25052662
N-benzyl-1-cyano-2-[4-hydroxy-3,5-di(propan-2-yl)phenyl]ethenesulfonamide
CID 54005787
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzenesulfonamide
CID 135738480
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 2367807
2-(benzenesulfonyl)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enenitrile
CID 4639608
(E)-2-(benzenesulfonyl)-3-[3-ethoxy-4-[(3-methoxyphenyl)methoxy]phenyl]prop-2-enenitrile
CID 2206140
(2R)-2-cyano-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-phenylacetamide
CID 137059469
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
(E)-N-benzyl-2-cyano-3-(4-ethoxy-3-iodophenyl)prop-2-enamide
CID 6526761
4-(2,2-dichloroethenyl)-2-ethoxyphenol
CID 87569986
2-ethoxy-4-[(Z)-3,3,3-trifluoro-2-(trifluoromethylsulfonyl)prop-1-enyl]phenol
CID 118400665

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide?
The IUPAC name of (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide (CID 22000632) is (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide.
What is the SMILES notation for (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide?
The canonical SMILES for (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide is CCOc1cc(/C=C(\C#N)S(=O)(=O)NCc2ccccc2)ccc1O.
What is the InChIKey of (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide?
The InChIKey is WICIHKSGCYPGAJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-2-24-18-11-15(8-9-17(18)21)10-16(12-19)25(22,23)20-13-14-6-4-3-5-7-14/h3-11,20-21H,2,13H2,1H3/b16-10+.
What are the key properties of (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide?
(E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-1-cyano-2-(3-ethoxy-4-hydroxyphenyl)ethenesulfonamide is sourced from PubChem (CID 22000632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).