N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

C22H26ClN3O4S — CID 41222523

IUPACN'-(3-chlorophenyl)-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)Nc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C22H26ClN3O4S/c1-14-10-15(2)20(16(3)11-14)31(29,30)26-9-5-8-19(26)13-24-21(27)22(28)25-18-7-4-6-17(23)12-18/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,24,27)(H,25,28)/t19-/m1/s1
InChIKeyUAFSNASEZZTNAP-LJQANCHMSA-N
MW463.99 g/mol
LogP3.17
Rot. Bonds5

About N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41222523) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41222523
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC NameN'-(3-chlorophenyl)-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)Nc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C22H26ClN3O4S/c1-14-10-15(2)20(16(3)11-14)31(29,30)26-9-5-8-19(26)13-24-21(27)22(28)25-18-7-4-6-17(23)12-18/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,24,27)(H,25,28)/t19-/m1/s1
InChIKeyUAFSNASEZZTNAP-LJQANCHMSA-N
XLogP3.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.17
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'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829887
N'-(3-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222574
N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574816
N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222628
1-(3-chlorophenyl)-3-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41195346
N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222559
1-(3-chlorophenyl)-3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286181
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
N'-(3,5-dimethylphenyl)-N-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829739
N'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223229
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195491
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41222523) is N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3-chlorophenyl)-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)Nc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is UAFSNASEZZTNAP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-14-10-15(2)20(16(3)11-14)31(29,30)26-9-5-8-19(26)13-24-21(27)22(28)25-18-7-4-6-17(23)12-18/h4,6-7,10-12,19H,5,8-9,13H2,1-3H3,(H,24,27)(H,25,28)/t19-/m1/s1.
What are the key properties of N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 463.99 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41222523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).