(E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide

C24H27N3O3S — CID 15049732

IUPAC(E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C24H27N3O3S/c1-27(24(28)17-12-19-8-10-20(18-25)11-9-19)22-13-15-23(16-14-22)31(29,30)26-21-6-4-2-3-5-7-21/h8-17,21,26H,2-7H2,1H3/b17-12+
InChIKeyXXAIVOXZEYLSMN-SFQUDFHCSA-N
MW437.57 g/mol
LogP4.24
Rot. Bonds6

About (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide

(E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide (PubChem CID 15049732) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide
PubChem CID15049732
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C24H27N3O3S/c1-27(24(28)17-12-19-8-10-20(18-25)11-9-19)22-13-15-23(16-14-22)31(29,30)26-21-6-4-2-3-5-7-21/h8-17,21,26H,2-7H2,1H3/b17-12+
InChIKeyXXAIVOXZEYLSMN-SFQUDFHCSA-N
XLogP4.24
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide (CID 15049732) is (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1.
What is the InChIKey of (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide?
The InChIKey is XXAIVOXZEYLSMN-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-27(24(28)17-12-19-8-10-20(18-25)11-9-19)22-13-15-23(16-14-22)31(29,30)26-21-6-4-2-3-5-7-21/h8-17,21,26H,2-7H2,1H3/b17-12+.
What are the key properties of (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide?
(E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyanophenyl)-N-[4-(cycloheptylsulfamoyl)phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 15049732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).