2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide

C26H26FN3O4S — CID 25155946

IUPAC2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide
SMILESCC(C)N(C(=O)C(Cc1ccc(F)cc1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1cccnc1
InChIInChI=1S/C26H26FN3O4S/c1-19(2)30(23-9-6-15-28-18-23)26(32)24(17-21-10-12-22(27)13-11-21)25(31)29-35(33,34)16-14-20-7-4-3-5-8-20/h3-16,18-19,24H,17H2,1-2H3,(H,29,31)/b16-14+
InChIKeyYINMWVRIYWDFKX-JQIJEIRASA-N
MW495.58 g/mol
LogP3.94
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide

2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide (PubChem CID 25155946) has the molecular formula C26H26FN3O4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide
PubChem CID25155946
Molecular FormulaC26H26FN3O4S
Molecular Weight495.58 g/mol
Exact Mass495.16
IUPAC Name2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide
SMILESCC(C)N(C(=O)C(Cc1ccc(F)cc1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1cccnc1
InChIInChI=1S/C26H26FN3O4S/c1-19(2)30(23-9-6-15-28-18-23)26(32)24(17-21-10-12-22(27)13-11-21)25(31)29-35(33,34)16-14-20-7-4-3-5-8-20/h3-16,18-19,24H,17H2,1-2H3,(H,29,31)/b16-14+
InChIKeyYINMWVRIYWDFKX-JQIJEIRASA-N
XLogP3.94
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide (CID 25155946) is 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide is CC(C)N(C(=O)C(Cc1ccc(F)cc1)C(=O)NS(=O)(=O)/C=C/c1ccccc1)c1cccnc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide?
The InChIKey is YINMWVRIYWDFKX-JQIJEIRASA-N. The full InChI is InChI=1S/C26H26FN3O4S/c1-19(2)30(23-9-6-15-28-18-23)26(32)24(17-21-10-12-22(27)13-11-21)25(31)29-35(33,34)16-14-20-7-4-3-5-8-20/h3-16,18-19,24H,17H2,1-2H3,(H,29,31)/b16-14+.
What are the key properties of 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide?
2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide has a molecular weight of 495.58 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-N-[(E)-2-phenylethenyl]sulfonyl-N'-propan-2-yl-N'-pyridin-3-ylpropanediamide is sourced from PubChem (CID 25155946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).