5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide

C22H21F2IN4O4S — CID 156808872

IUPAC5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C22H21F2IN4O4S/c1-3-34(32,33)28-18-6-4-5-12(19(18)24)9-13-10-15(20(26)30)21(29(2)22(13)31)27-17-8-7-14(25)11-16(17)23/h4-8,10-11,27-28H,3,9H2,1-2H3,(H2,26,30)
InChIKeyXCDDJSDCNNSGEH-UHFFFAOYSA-N
MW602.40 g/mol
LogP3.46
Rot. Bonds8

About 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide

5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 156808872) has the molecular formula C22H21F2IN4O4S and a molecular weight of 602.40 g/mol. Its IUPAC name is 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID156808872
Molecular FormulaC22H21F2IN4O4S
Molecular Weight602.40 g/mol
Exact Mass602.03
IUPAC Name5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C22H21F2IN4O4S/c1-3-34(32,33)28-18-6-4-5-12(19(18)24)9-13-10-15(20(26)30)21(29(2)22(13)31)27-17-8-7-14(25)11-16(17)23/h4-8,10-11,27-28H,3,9H2,1-2H3,(H2,26,30)
InChIKeyXCDDJSDCNNSGEH-UHFFFAOYSA-N
XLogP3.46
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.40
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (CID 156808872) is 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is CCS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F.
What is the InChIKey of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is XCDDJSDCNNSGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2IN4O4S/c1-3-34(32,33)28-18-6-4-5-12(19(18)24)9-13-10-15(20(26)30)21(29(2)22(13)31)27-17-8-7-14(25)11-16(17)23/h4-8,10-11,27-28H,3,9H2,1-2H3,(H2,26,30).
What are the key properties of 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 602.40 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).