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

C22H22F2IN5O4S — CID 156808964

IUPAC5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C22H22F2IN5O4S/c1-3-27-35(33,34)29-18-6-4-5-12(19(18)24)9-13-10-15(20(26)31)21(30(2)22(13)32)28-17-8-7-14(25)11-16(17)23/h4-8,10-11,27-29H,3,9H2,1-2H3,(H2,26,31)
InChIKeyYYNHOTVNSZCMHV-UHFFFAOYSA-N
MW617.42 g/mol
LogP2.97
Rot. Bonds9

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

5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 156808964) has the molecular formula C22H22F2IN5O4S and a molecular weight of 617.42 g/mol. Its IUPAC name is 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID156808964
Molecular FormulaC22H22F2IN5O4S
Molecular Weight617.42 g/mol
Exact Mass617.04
IUPAC Name5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide
SMILESCCNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F
InChIInChI=1S/C22H22F2IN5O4S/c1-3-27-35(33,34)29-18-6-4-5-12(19(18)24)9-13-10-15(20(26)31)21(30(2)22(13)32)28-17-8-7-14(25)11-16(17)23/h4-8,10-11,27-29H,3,9H2,1-2H3,(H2,26,31)
InChIKeyYYNHOTVNSZCMHV-UHFFFAOYSA-N
XLogP2.97
TPSA135.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.42
LogP ≤ 52.97
H-Bond Donors ≤ 54
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-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide (CID 156808964) is 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is CCNS(=O)(=O)Nc1cccc(Cc2cc(C(N)=O)c(Nc3ccc(I)cc3F)n(C)c2=O)c1F.
What is the InChIKey of 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is YYNHOTVNSZCMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2IN5O4S/c1-3-27-35(33,34)29-18-6-4-5-12(19(18)24)9-13-10-15(20(26)31)21(30(2)22(13)32)28-17-8-7-14(25)11-16(17)23/h4-8,10-11,27-29H,3,9H2,1-2H3,(H2,26,31).
What are the key properties of 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide?
5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 617.42 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(ethylsulfamoylamino)-2-fluorophenyl]methyl]-2-(2-fluoro-4-iodoanilino)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 156808964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).