(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide

C26H30N4O3S — CID 15049731

IUPAC(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-29(26(31)17-10-21-8-11-24(12-9-21)30-19-18-27-20-30)23-13-15-25(16-14-23)34(32,33)28-22-6-4-2-3-5-7-22/h8-20,22,28H,2-7H2,1H3/b17-10+
InChIKeyWRFJTZDWKVGLGG-LICLKQGHSA-N
MW478.62 g/mol
LogP4.55
Rot. Bonds7

About (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide

(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide (PubChem CID 15049731) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide
PubChem CID15049731
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-29(26(31)17-10-21-8-11-24(12-9-21)30-19-18-27-20-30)23-13-15-25(16-14-23)34(32,33)28-22-6-4-2-3-5-7-22/h8-20,22,28H,2-7H2,1H3/b17-10+
InChIKeyWRFJTZDWKVGLGG-LICLKQGHSA-N
XLogP4.55
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide (CID 15049731) is (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccc(-n2ccnc2)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1.
What is the InChIKey of (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide?
The InChIKey is WRFJTZDWKVGLGG-LICLKQGHSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-29(26(31)17-10-21-8-11-24(12-9-21)30-19-18-27-20-30)23-13-15-25(16-14-23)34(32,33)28-22-6-4-2-3-5-7-22/h8-20,22,28H,2-7H2,1H3/b17-10+.
What are the key properties of (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide?
(E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide has a molecular weight of 478.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(cycloheptylsulfamoyl)phenyl]-3-(4-imidazol-1-ylphenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 15049731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).