2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide

C20H22FN3O3S — CID 144606510

IUPAC2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Oc2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C20H22FN3O3S/c1-13(12-28(25,26)20(2,3)19(23)24)17-10-16(8-9-18(17)21)27-15-6-4-14(11-22)5-7-15/h4-10,13H,12H2,1-3H3,(H3,23,24)
InChIKeyWMODIYRDFRTIFH-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.72
Rot. Bonds7

About 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide

2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide (PubChem CID 144606510) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
PubChem CID144606510
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Oc2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C20H22FN3O3S/c1-13(12-28(25,26)20(2,3)19(23)24)17-10-16(8-9-18(17)21)27-15-6-4-14(11-22)5-7-15/h4-10,13H,12H2,1-3H3,(H3,23,24)
InChIKeyWMODIYRDFRTIFH-UHFFFAOYSA-N
XLogP3.72
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
The IUPAC name of 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide (CID 144606510) is 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide.
What is the SMILES notation for 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
The canonical SMILES for 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Oc2ccc(C#N)cc2)ccc1F.
What is the InChIKey of 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
The InChIKey is WMODIYRDFRTIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13(12-28(25,26)20(2,3)19(23)24)17-10-16(8-9-18(17)21)27-15-6-4-14(11-22)5-7-15/h4-10,13H,12H2,1-3H3,(H3,23,24).
What are the key properties of 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide has a molecular weight of 403.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-cyanophenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide is sourced from PubChem (CID 144606510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).