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

C21H24FN3O4S — CID 18574844

IUPACN'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C21H24FN3O4S/c1-15-8-10-18(11-9-15)30(28,29)25-12-4-6-17(25)14-24-21(27)20(26)23-13-16-5-2-3-7-19(16)22/h2-3,5,7-11,17H,4,6,12-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyUMGYQVAZGIDUSY-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.72
Rot. Bonds6

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

N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 18574844) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID18574844
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC NameN'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2F)cc1
InChIInChI=1S/C21H24FN3O4S/c1-15-8-10-18(11-9-15)30(28,29)25-12-4-6-17(25)14-24-21(27)20(26)23-13-16-5-2-3-7-19(16)22/h2-3,5,7-11,17H,4,6,12-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyUMGYQVAZGIDUSY-UHFFFAOYSA-N
XLogP1.72
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.72
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'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 18574844) is N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2F)cc1.
What is the InChIKey of N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is UMGYQVAZGIDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-15-8-10-18(11-9-15)30(28,29)25-12-4-6-17(25)14-24-21(27)20(26)23-13-16-5-2-3-7-19(16)22/h2-3,5,7-11,17H,4,6,12-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 433.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-fluorophenyl)methyl]-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 18574844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).