(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C23H18N4O3S — CID 70979861

IUPAC(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc1
InChIInChI=1S/C23H18N4O3S/c28-23(12-7-18-4-2-13-24-17-18)26-19-8-10-21(11-9-19)31(29,30)22-6-1-5-20(16-22)27-15-3-14-25-27/h1-17H,(H,26,28)/b12-7+
InChIKeyOCMZXUYDBBDZQQ-KPKJPENVSA-N
MW430.49 g/mol
LogP3.75
Rot. Bonds6

About (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70979861) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70979861
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc1
InChIInChI=1S/C23H18N4O3S/c28-23(12-7-18-4-2-13-24-17-18)26-19-8-10-21(11-9-19)31(29,30)22-6-1-5-20(16-22)27-15-3-14-25-27/h1-17H,(H,26,28)/b12-7+
InChIKeyOCMZXUYDBBDZQQ-KPKJPENVSA-N
XLogP3.75
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.75
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-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70979861) is (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)Nc1ccc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc1.
What is the InChIKey of (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is OCMZXUYDBBDZQQ-KPKJPENVSA-N. The full InChI is InChI=1S/C23H18N4O3S/c28-23(12-7-18-4-2-13-24-17-18)26-19-8-10-21(11-9-19)31(29,30)22-6-1-5-20(16-22)27-15-3-14-25-27/h1-17H,(H,26,28)/b12-7+.
What are the key properties of (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 430.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-pyrazol-1-ylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70979861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).