(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide

C24H28ClF3N2O6S — CID 68548126

IUPAC(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C(C)=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H28ClF3N2O6S/c1-4-5-6-11-37(32,33)30-22(31)16(2)12-17-7-8-19(35-10-9-34-3)14-21(17)36-23-20(25)13-18(15-29-23)24(26,27)28/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,30,31)/b16-12+
InChIKeyQZXMWWNXUHGWHR-FOWTUZBSSA-N
MW565.01 g/mol
LogP5.61
Rot. Bonds13

About (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide

(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide (PubChem CID 68548126) has the molecular formula C24H28ClF3N2O6S and a molecular weight of 565.01 g/mol. Its IUPAC name is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide
PubChem CID68548126
Molecular FormulaC24H28ClF3N2O6S
Molecular Weight565.01 g/mol
Exact Mass564.13
IUPAC Name(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C(C)=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C24H28ClF3N2O6S/c1-4-5-6-11-37(32,33)30-22(31)16(2)12-17-7-8-19(35-10-9-34-3)14-21(17)36-23-20(25)13-18(15-29-23)24(26,27)28/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,30,31)/b16-12+
InChIKeyQZXMWWNXUHGWHR-FOWTUZBSSA-N
XLogP5.61
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.01
LogP ≤ 55.61
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-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide (CID 68548126) is (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C(C)=C/c1ccc(OCCOC)cc1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide?
The InChIKey is QZXMWWNXUHGWHR-FOWTUZBSSA-N. The full InChI is InChI=1S/C24H28ClF3N2O6S/c1-4-5-6-11-37(32,33)30-22(31)16(2)12-17-7-8-19(35-10-9-34-3)14-21(17)36-23-20(25)13-18(15-29-23)24(26,27)28/h7-8,12-15H,4-6,9-11H2,1-3H3,(H,30,31)/b16-12+.
What are the key properties of (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide?
(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide has a molecular weight of 565.01 g/mol, XLogP of 5.61, 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-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]-2-methyl-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 68548126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).