2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

C26H20F4N2O5S — CID 4319890

IUPAC2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F4N2O5S/c1-2-36-24-13-17(12-22(15-31)38(34,35)21-9-7-19(27)8-10-21)6-11-23(24)37-16-25(33)32-20-5-3-4-18(14-20)26(28,29)30/h3-14H,2,16H2,1H3,(H,32,33)
InChIKeySRWZXCKDXBFHCE-UHFFFAOYSA-N
MW548.51 g/mol
LogP5.60
Rot. Bonds9

About 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4319890) has the molecular formula C26H20F4N2O5S and a molecular weight of 548.51 g/mol. Its IUPAC name is 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4319890
Molecular FormulaC26H20F4N2O5S
Molecular Weight548.51 g/mol
Exact Mass548.10
IUPAC Name2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H20F4N2O5S/c1-2-36-24-13-17(12-22(15-31)38(34,35)21-9-7-19(27)8-10-21)6-11-23(24)37-16-25(33)32-20-5-3-4-18(14-20)26(28,29)30/h3-14H,2,16H2,1H3,(H,32,33)
InChIKeySRWZXCKDXBFHCE-UHFFFAOYSA-N
XLogP5.60
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3504215
2-[2-ethoxy-4-[(E)-ethoxyiminomethyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24542208
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2986175
3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid
CID 4851599
prop-2-enyl (E)-2-cyano-3-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]prop-2-enoate
CID 43012176
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18532266
2-(2-ethoxy-4-formylphenoxy)-N-(3-fluorophenyl)acetamide
CID 8009500

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4319890) is 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1cc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SRWZXCKDXBFHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O5S/c1-2-36-24-13-17(12-22(15-31)38(34,35)21-9-7-19(27)8-10-21)6-11-23(24)37-16-25(33)32-20-5-3-4-18(14-20)26(28,29)30/h3-14H,2,16H2,1H3,(H,32,33).
What are the key properties of 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 548.51 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4319890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).