N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide

C19H19FN2O6S — CID 11396093

IUPACN'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide
SMILESCON(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19FN2O6S/c1-13-3-9-16(10-4-13)29(26,27)21-19(25)17(23)11-18(24)22(28-2)12-14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyHGZOGPBPBIYMTQ-UHFFFAOYSA-N
MW422.43 g/mol
LogP1.49
Rot. Bonds8

About N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide

N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide (PubChem CID 11396093) has the molecular formula C19H19FN2O6S and a molecular weight of 422.43 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide.

Molecular Properties

Compound NameN'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide
PubChem CID11396093
Molecular FormulaC19H19FN2O6S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC NameN'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide
SMILESCON(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H19FN2O6S/c1-13-3-9-16(10-4-13)29(26,27)21-19(25)17(23)11-18(24)22(28-2)12-14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,25)
InChIKeyHGZOGPBPBIYMTQ-UHFFFAOYSA-N
XLogP1.49
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide?
The IUPAC name of N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide (CID 11396093) is N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide.
What is the SMILES notation for N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide?
The canonical SMILES for N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide is CON(Cc1ccc(F)cc1)C(=O)CC(=O)C(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide?
The InChIKey is HGZOGPBPBIYMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6S/c1-13-3-9-16(10-4-13)29(26,27)21-19(25)17(23)11-18(24)22(28-2)12-14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,25).
What are the key properties of N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide?
N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide has a molecular weight of 422.43 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-fluorophenyl)methyl]-N'-methoxy-N-(4-methylphenyl)sulfonyl-2-oxobutanediamide is sourced from PubChem (CID 11396093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).