N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C22H27N3O4S — CID 16829994

IUPACN'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H27N3O4S/c1-16-10-11-17(2)20(13-16)30(28,29)25-12-6-9-19(25)15-24-22(27)21(26)23-14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOOFJSXQPSRMIAX-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.89
Rot. Bonds6

About N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 16829994) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID16829994
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C22H27N3O4S/c1-16-10-11-17(2)20(13-16)30(28,29)25-12-6-9-19(25)15-24-22(27)21(26)23-14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOOFJSXQPSRMIAX-UHFFFAOYSA-N
XLogP1.89
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.89
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'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 16829994) is N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2ccccc2)c1.
What is the InChIKey of N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is OOFJSXQPSRMIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-10-11-17(2)20(13-16)30(28,29)25-12-6-9-19(25)15-24-22(27)21(26)23-14-18-7-4-3-5-8-18/h3-5,7-8,10-11,13,19H,6,9,12,14-15H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 429.54 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 16829994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).