N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C22H26FN3O4S — CID 41222559

IUPACN'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2F)c(C)c1
InChIInChI=1S/C22H26FN3O4S/c1-14-11-15(2)20(16(3)12-14)31(29,30)26-10-6-7-17(26)13-24-21(27)22(28)25-19-9-5-4-8-18(19)23/h4-5,8-9,11-12,17H,6-7,10,13H2,1-3H3,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyJQYRDTHSGDFVGO-QGZVFWFLSA-N
MW447.53 g/mol
LogP2.66
Rot. Bonds5

About N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41222559) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol. Its IUPAC name is N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41222559
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC NameN'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2F)c(C)c1
InChIInChI=1S/C22H26FN3O4S/c1-14-11-15(2)20(16(3)12-14)31(29,30)26-10-6-7-17(26)13-24-21(27)22(28)25-19-9-5-4-8-18(19)23/h4-5,8-9,11-12,17H,6-7,10,13H2,1-3H3,(H,24,27)(H,25,28)/t17-/m1/s1
InChIKeyJQYRDTHSGDFVGO-QGZVFWFLSA-N
XLogP2.66
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 41223123
N'-(3-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222574
N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829887
N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222628
N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222523
N'-(2,4-difluorophenyl)-N-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 18574423
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195491
N'-(2-chlorophenyl)-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574932
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223095
N-[2-[(2S)-1-(benzenesulfonyl)piperidin-2-yl]ethyl]-N'-(2-fluorophenyl)oxamide
CID 41194113
N'-(2-methoxyphenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829877
N'-(2-methoxyphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222495

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41222559) is N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2F)c(C)c1.
What is the InChIKey of N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is JQYRDTHSGDFVGO-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c1-14-11-15(2)20(16(3)12-14)31(29,30)26-10-6-7-17(26)13-24-21(27)22(28)25-19-9-5-4-8-18(19)23/h4-5,8-9,11-12,17H,6-7,10,13H2,1-3H3,(H,24,27)(H,25,28)/t17-/m1/s1.
What are the key properties of N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 447.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41222559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).