4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide

C21H24F2IN3O4S — CID 58145897

IUPAC4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
SMILESCS(=O)(=O)N1CCN(CCOc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)CC1
InChIInChI=1S/C21H24F2IN3O4S/c1-32(29,30)27-6-4-26(5-7-27)8-9-31-19-12-16(22)11-15(20(19)21(25)28)10-14-2-3-17(24)13-18(14)23/h2-3,11-13H,4-10H2,1H3,(H2,25,28)
InChIKeyPRLKOUMYUZZIDM-UHFFFAOYSA-N
MW579.41 g/mol
LogP2.22
Rot. Bonds8

About 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide (PubChem CID 58145897) has the molecular formula C21H24F2IN3O4S and a molecular weight of 579.41 g/mol. Its IUPAC name is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide.

Molecular Properties

Compound Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
PubChem CID58145897
Molecular FormulaC21H24F2IN3O4S
Molecular Weight579.41 g/mol
Exact Mass579.05
IUPAC Name4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide
SMILESCS(=O)(=O)N1CCN(CCOc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)CC1
InChIInChI=1S/C21H24F2IN3O4S/c1-32(29,30)27-6-4-26(5-7-27)8-9-31-19-12-16(22)11-15(20(19)21(25)28)10-14-2-3-17(24)13-18(14)23/h2-3,11-13H,4-10H2,1H3,(H2,25,28)
InChIKeyPRLKOUMYUZZIDM-UHFFFAOYSA-N
XLogP2.22
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
The IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide (CID 58145897) is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide.
What is the SMILES notation for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
The canonical SMILES for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide is CS(=O)(=O)N1CCN(CCOc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)CC1.
What is the InChIKey of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
The InChIKey is PRLKOUMYUZZIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2IN3O4S/c1-32(29,30)27-6-4-26(5-7-27)8-9-31-19-12-16(22)11-15(20(19)21(25)28)10-14-2-3-17(24)13-18(14)23/h2-3,11-13H,4-10H2,1H3,(H2,25,28).
What are the key properties of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide?
4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide has a molecular weight of 579.41 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzamide is sourced from PubChem (CID 58145897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).