(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide

C24H25N3O5S2 — CID 15049709

IUPAC(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-27(24(28)15-8-19-6-11-22(12-7-19)33(2,29)30)21-9-13-23(14-10-21)34(31,32)26-18-16-20-5-3-4-17-25-20/h3-15,17,26H,16,18H2,1-2H3/b15-8+
InChIKeyWILBFTXZMXZBIF-OVCLIPMQSA-N
MW499.61 g/mol
LogP2.68
Rot. Bonds9

About (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide

(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 15049709) has the molecular formula C24H25N3O5S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID15049709
Molecular FormulaC24H25N3O5S2
Molecular Weight499.61 g/mol
Exact Mass499.12
IUPAC Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCCc2ccccn2)cc1
InChIInChI=1S/C24H25N3O5S2/c1-27(24(28)15-8-19-6-11-22(12-7-19)33(2,29)30)21-9-13-23(14-10-21)34(31,32)26-18-16-20-5-3-4-17-25-20/h3-15,17,26H,16,18H2,1-2H3/b15-8+
InChIKeyWILBFTXZMXZBIF-OVCLIPMQSA-N
XLogP2.68
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide (CID 15049709) is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCCc2ccccn2)cc1.
What is the InChIKey of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is WILBFTXZMXZBIF-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H25N3O5S2/c1-27(24(28)15-8-19-6-11-22(12-7-19)33(2,29)30)21-9-13-23(14-10-21)34(31,32)26-18-16-20-5-3-4-17-25-20/h3-15,17,26H,16,18H2,1-2H3/b15-8+.
What are the key properties of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 499.61 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(2-pyridin-2-ylethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 15049709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).