2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide

C21H27FN2O3S — CID 144606541

IUPAC2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Oc2cccc(CC)c2)ccc1F
InChIInChI=1S/C21H27FN2O3S/c1-5-15-7-6-8-16(11-15)27-17-9-10-19(22)18(12-17)14(2)13-28(25,26)21(3,4)20(23)24/h6-12,14H,5,13H2,1-4H3,(H3,23,24)
InChIKeyNJJVSIBAPKBWDL-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.41
Rot. Bonds8

About 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide

2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide (PubChem CID 144606541) has the molecular formula C21H27FN2O3S and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide.

Molecular Properties

Compound Name2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
PubChem CID144606541
Molecular FormulaC21H27FN2O3S
Molecular Weight406.52 g/mol
Exact Mass406.17
IUPAC Name2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Oc2cccc(CC)c2)ccc1F
InChIInChI=1S/C21H27FN2O3S/c1-5-15-7-6-8-16(11-15)27-17-9-10-19(22)18(12-17)14(2)13-28(25,26)21(3,4)20(23)24/h6-12,14H,5,13H2,1-4H3,(H3,23,24)
InChIKeyNJJVSIBAPKBWDL-UHFFFAOYSA-N
XLogP4.41
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
The IUPAC name of 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide (CID 144606541) is 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide.
What is the SMILES notation for 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
The canonical SMILES for 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide is [H]/N=C(\N)C(C)(C)S(=O)(=O)CC(C)c1cc(Oc2cccc(CC)c2)ccc1F.
What is the InChIKey of 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
The InChIKey is NJJVSIBAPKBWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3S/c1-5-15-7-6-8-16(11-15)27-17-9-10-19(22)18(12-17)14(2)13-28(25,26)21(3,4)20(23)24/h6-12,14H,5,13H2,1-4H3,(H3,23,24).
What are the key properties of 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide?
2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide has a molecular weight of 406.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(3-ethylphenoxy)-2-fluorophenyl]propylsulfonyl]-2-methylpropanimidamide is sourced from PubChem (CID 144606541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).