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

C23H23N3O5S2 — CID 15049708

IUPAC(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIInChI=1S/C23H23N3O5S2/c1-26(23(27)15-8-18-6-11-21(12-7-18)32(2,28)29)20-9-13-22(14-10-20)33(30,31)25-17-19-5-3-4-16-24-19/h3-16,25H,17H2,1-2H3/b15-8+
InChIKeyPKESLBUJOYZGAV-OVCLIPMQSA-N
MW485.59 g/mol
LogP2.64
Rot. Bonds8

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

(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 15049708) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID15049708
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIInChI=1S/C23H23N3O5S2/c1-26(23(27)15-8-18-6-11-21(12-7-18)32(2,28)29)20-9-13-22(14-10-20)33(30,31)25-17-19-5-3-4-16-24-19/h3-16,25H,17H2,1-2H3/b15-8+
InChIKeyPKESLBUJOYZGAV-OVCLIPMQSA-N
XLogP2.64
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.64
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-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide (CID 15049708) is (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NCc2ccccn2)cc1.
What is the InChIKey of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is PKESLBUJOYZGAV-OVCLIPMQSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-26(23(27)15-8-18-6-11-21(12-7-18)32(2,28)29)20-9-13-22(14-10-20)33(30,31)25-17-19-5-3-4-16-24-19/h3-16,25H,17H2,1-2H3/b15-8+.
What are the key properties of (E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-methyl-3-(4-methylsulfonylphenyl)-N-[4-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 2.64, 8 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-(pyridin-2-ylmethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 15049708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).