4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide

C21H21FN2O3S — CID 155564451

IUPAC4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H21FN2O3S/c1-14(2)24-21(25)17-7-4-15(5-8-17)10-16-6-9-20(22)18(11-16)12-19(13-23)28(3,26)27/h4-9,11-12,14H,10H2,1-3H3,(H,24,25)/b19-12+
InChIKeyXWOGBIPFRKHXPQ-XDHOZWIPSA-N
MW400.48 g/mol
LogP3.46
Rot. Bonds6

About 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide

4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide (PubChem CID 155564451) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide
PubChem CID155564451
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H21FN2O3S/c1-14(2)24-21(25)17-7-4-15(5-8-17)10-16-6-9-20(22)18(11-16)12-19(13-23)28(3,26)27/h4-9,11-12,14H,10H2,1-3H3,(H,24,25)/b19-12+
InChIKeyXWOGBIPFRKHXPQ-XDHOZWIPSA-N
XLogP3.46
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide (CID 155564451) is 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is XWOGBIPFRKHXPQ-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-14(2)24-21(25)17-7-4-15(5-8-17)10-16-6-9-20(22)18(11-16)12-19(13-23)28(3,26)27/h4-9,11-12,14H,10H2,1-3H3,(H,24,25)/b19-12+.
What are the key properties of 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide?
4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(E)-2-cyano-2-methylsulfonylethenyl]-4-fluorophenyl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 155564451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).