(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide

C27H31N3O3S — CID 155522530

IUPAC(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H31N3O3S/c31-27(19-16-24-11-9-20-28-22-24)29-21-8-3-1-2-5-10-23-14-17-26(18-15-23)34(32,33)30-25-12-6-4-7-13-25/h4,6-7,9,11-20,22,30H,1-3,5,8,10,21H2,(H,29,31)/b19-16+
InChIKeyRKFFLGNVTRKPAK-KNTRCKAVSA-N
MW477.63 g/mol
LogP5.20
Rot. Bonds13

About (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155522530) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155522530
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIInChI=1S/C27H31N3O3S/c31-27(19-16-24-11-9-20-28-22-24)29-21-8-3-1-2-5-10-23-14-17-26(18-15-23)34(32,33)30-25-12-6-4-7-13-25/h4,6-7,9,11-20,22,30H,1-3,5,8,10,21H2,(H,29,31)/b19-16+
InChIKeyRKFFLGNVTRKPAK-KNTRCKAVSA-N
XLogP5.20
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide (CID 155522530) is (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCCCCc1ccc(S(=O)(=O)Nc2ccccc2)cc1.
What is the InChIKey of (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is RKFFLGNVTRKPAK-KNTRCKAVSA-N. The full InChI is InChI=1S/C27H31N3O3S/c31-27(19-16-24-11-9-20-28-22-24)29-21-8-3-1-2-5-10-23-14-17-26(18-15-23)34(32,33)30-25-12-6-4-7-13-25/h4,6-7,9,11-20,22,30H,1-3,5,8,10,21H2,(H,29,31)/b19-16+.
What are the key properties of (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 477.63 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-[4-(phenylsulfamoyl)phenyl]heptyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155522530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).