(E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

C28H25F2N3O3S — CID 23017290

About (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 23017290) has the molecular formula C28H25F2N3O3S and a molecular weight of 521.59 g/mol. Its IUPAC name is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
• PubChem CID: 23017290
• Molecular Formula: C28H25F2N3O3S
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.16
• IUPAC Name: (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(Cn2cccn2)cc1CCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H25F2N3O3S/c29-26-14-13-25(19-27(26)30)37(35,36)32-28(34)15-12-23-11-10-22(20-33-17-5-16-31-33)18-24(23)9-4-8-21-6-2-1-3-7-21/h1-3,5-7,10-19H,4,8-9,20H2,(H,32,34)/b15-12+
• InChIKey: NMJHGZVFEAHPCW-NTCAYCPXSA-N
• XLogP: 4.90
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (CID 23017290) is (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cn2cccn2)cc1CCCc1ccccc1)NS(=O)(=O)c1ccc(F)c(F)c1.

What is the InChIKey of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?

The InChIKey is NMJHGZVFEAHPCW-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H25F2N3O3S/c29-26-14-13-25(19-27(26)30)37(35,36)32-28(34)15-12-23-11-10-22(20-33-17-5-16-31-33)18-24(23)9-4-8-21-6-2-1-3-7-21/h1-3,5-7,10-19H,4,8-9,20H2,(H,32,34)/b15-12+.

What are the key properties of (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?

(E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 521.59 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3,4-difluorophenyl)sulfonyl-3-[2-(3-phenylpropyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 23017290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).