N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C20H22FN3O4S — CID 18574829

IUPACN'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O4S/c1-14-4-10-18(11-5-14)29(27,28)24-12-2-3-17(24)13-22-19(25)20(26)23-16-8-6-15(21)7-9-16/h4-11,17H,2-3,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyJBJYJMZROMLJJF-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.04
Rot. Bonds5

About N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 18574829) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID18574829
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC NameN'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O4S/c1-14-4-10-18(11-5-14)29(27,28)24-12-2-3-17(24)13-22-19(25)20(26)23-16-8-6-15(21)7-9-16/h4-11,17H,2-3,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyJBJYJMZROMLJJF-UHFFFAOYSA-N
XLogP2.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 18574829) is N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is JBJYJMZROMLJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-14-4-10-18(11-5-14)29(27,28)24-12-2-3-17(24)13-22-19(25)20(26)23-16-8-6-15(21)7-9-16/h4-11,17H,2-3,12-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 419.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18574829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).