N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide

C21H18ClIN2O4S — CID 143531099

IUPACN-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Cn2cc(C(=O)NCc3ccc(I)cc3Cl)ccc2=O)cc1
InChIInChI=1S/C21H18ClIN2O4S/c1-30(28,29)18-7-2-14(3-8-18)12-25-13-16(5-9-20(25)26)21(27)24-11-15-4-6-17(23)10-19(15)22/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyAIAPQHBRTYSORP-UHFFFAOYSA-N
MW556.81 g/mol
LogP3.49
Rot. Bonds6

About N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide

N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide (PubChem CID 143531099) has the molecular formula C21H18ClIN2O4S and a molecular weight of 556.81 g/mol. Its IUPAC name is N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide
PubChem CID143531099
Molecular FormulaC21H18ClIN2O4S
Molecular Weight556.81 g/mol
Exact Mass555.97
IUPAC NameN-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Cn2cc(C(=O)NCc3ccc(I)cc3Cl)ccc2=O)cc1
InChIInChI=1S/C21H18ClIN2O4S/c1-30(28,29)18-7-2-14(3-8-18)12-25-13-16(5-9-20(25)26)21(27)24-11-15-4-6-17(23)10-19(15)22/h2-10,13H,11-12H2,1H3,(H,24,27)
InChIKeyAIAPQHBRTYSORP-UHFFFAOYSA-N
XLogP3.49
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-6-oxopyridine-3-carboxamide
CID 112842807
N-[(2,4-dichlorophenyl)methyl]-1-(2-ethoxyethyl)-6-oxopyridine-3-carboxamide
CID 45487786
1-[(2-chlorophenyl)methyl]-N-[(3,4-dimethoxyphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 16573885
1-[(2-chlorophenyl)methyl]-N-(3-iodophenyl)-6-oxopyridine-3-carboxamide
CID 24559544
1-[(2,4-dichlorophenyl)methyl]-5-iodopyridin-2-one
CID 79777883
1-[(2-chlorophenyl)methyl]-6-oxo-N-(2-phenylethyl)pyridine-3-carboxamide
CID 16573910
N-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 3731074
N-[(4-aminophenyl)methyl]-4-methylsulfonylbenzamide
CID 60892970
3,4-difluoro-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 110784508
1-[(2-chlorophenyl)methyl]-N-[2-(methylamino)propyl]-6-oxopyridine-3-carboxamide
CID 120827036
1-[(3,4-dichlorophenyl)methyl]-N-(2,6-dimethylphenyl)-6-oxopyridine-3-carboxamide
CID 8698359
1-[(2,4-dichlorophenyl)methyl]-N-(3-fluoro-4-methylphenyl)-6-oxopyridine-3-carboxamide
CID 8697710

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide (CID 143531099) is N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide is CS(=O)(=O)c1ccc(Cn2cc(C(=O)NCc3ccc(I)cc3Cl)ccc2=O)cc1.
What is the InChIKey of N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide?
The InChIKey is AIAPQHBRTYSORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClIN2O4S/c1-30(28,29)18-7-2-14(3-8-18)12-25-13-16(5-9-20(25)26)21(27)24-11-15-4-6-17(23)10-19(15)22/h2-10,13H,11-12H2,1H3,(H,24,27).
What are the key properties of N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide?
N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide has a molecular weight of 556.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-iodophenyl)methyl]-1-[(4-methylsulfonylphenyl)methyl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 143531099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).