(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide

C21H18FN3O3S — CID 171778479

IUPAC(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C21H18FN3O3S/c22-20-4-2-1-3-17(20)15-24-29(27,28)19-8-6-18(7-9-19)25-21(26)10-5-16-11-13-23-14-12-16/h1-14,24H,15H2,(H,25,26)/b10-5+
InChIKeyLOJGSYISDKPKAA-BJMVGYQFSA-N
MW411.46 g/mol
LogP3.35
Rot. Bonds7

About (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide

(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 171778479) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID171778479
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
SMILESO=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C21H18FN3O3S/c22-20-4-2-1-3-17(20)15-24-29(27,28)19-8-6-18(7-9-19)25-21(26)10-5-16-11-13-23-14-12-16/h1-14,24H,15H2,(H,25,26)/b10-5+
InChIKeyLOJGSYISDKPKAA-BJMVGYQFSA-N
XLogP3.35
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
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)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide (CID 171778479) is (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide is O=C(/C=C/c1ccncc1)Nc1ccc(S(=O)(=O)NCc2ccccc2F)cc1.
What is the InChIKey of (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is LOJGSYISDKPKAA-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-20-4-2-1-3-17(20)15-24-29(27,28)19-8-6-18(7-9-19)25-21(26)10-5-16-11-13-23-14-12-16/h1-14,24H,15H2,(H,25,26)/b10-5+.
What are the key properties of (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide?
(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 171778479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).