(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide

C22H26Cl2N2O6S — CID 68553911

IUPAC(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O6S/c1-3-4-5-12-33(28,29)26-21(27)9-7-16-6-8-18(31-11-10-30-2)14-20(16)32-22-19(24)13-17(23)15-25-22/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,26,27)/b9-7+
InChIKeyREBPRQNYBGIGJK-VQHVLOKHSA-N
MW517.43 g/mol
LogP4.86
Rot. Bonds13

About (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide

(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (PubChem CID 68553911) has the molecular formula C22H26Cl2N2O6S and a molecular weight of 517.43 g/mol. Its IUPAC name is (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
PubChem CID68553911
Molecular FormulaC22H26Cl2N2O6S
Molecular Weight517.43 g/mol
Exact Mass516.09
IUPAC Name(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C22H26Cl2N2O6S/c1-3-4-5-12-33(28,29)26-21(27)9-7-16-6-8-18(31-11-10-30-2)14-20(16)32-22-19(24)13-17(23)15-25-22/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,26,27)/b9-7+
InChIKeyREBPRQNYBGIGJK-VQHVLOKHSA-N
XLogP4.86
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (CID 68553911) is (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is REBPRQNYBGIGJK-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H26Cl2N2O6S/c1-3-4-5-12-33(28,29)26-21(27)9-7-16-6-8-18(31-11-10-30-2)14-20(16)32-22-19(24)13-17(23)15-25-22/h6-9,13-15H,3-5,10-12H2,1-2H3,(H,26,27)/b9-7+.
What are the key properties of (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 517.43 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 68553911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).