2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide

C24H28Cl2N2O6S — CID 68553513

IUPAC2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H28Cl2N2O6S/c1-3-4-5-14-35(31,32)28-23(29)11-7-17-6-9-19(34-13-12-33-2)16-22(17)27-24(30)20-10-8-18(25)15-21(20)26/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,27,30)(H,28,29)/b11-7+
InChIKeyUZDMSUIOEYKAMH-YRNVUSSQSA-N
MW543.47 g/mol
LogP4.92
Rot. Bonds13

About 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide

2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide (PubChem CID 68553513) has the molecular formula C24H28Cl2N2O6S and a molecular weight of 543.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide
PubChem CID68553513
Molecular FormulaC24H28Cl2N2O6S
Molecular Weight543.47 g/mol
Exact Mass542.10
IUPAC Name2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H28Cl2N2O6S/c1-3-4-5-14-35(31,32)28-23(29)11-7-17-6-9-19(34-13-12-33-2)16-22(17)27-24(30)20-10-8-18(25)15-21(20)26/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,27,30)(H,28,29)/b11-7+
InChIKeyUZDMSUIOEYKAMH-YRNVUSSQSA-N
XLogP4.92
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide (CID 68553513) is 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide?
The InChIKey is UZDMSUIOEYKAMH-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H28Cl2N2O6S/c1-3-4-5-14-35(31,32)28-23(29)11-7-17-6-9-19(34-13-12-33-2)16-22(17)27-24(30)20-10-8-18(25)15-21(20)26/h6-11,15-16H,3-5,12-14H2,1-2H3,(H,27,30)(H,28,29)/b11-7+.
What are the key properties of 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide?
2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide has a molecular weight of 543.47 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 68553513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).