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

C24H31N3O4S — CID 41222628

IUPACN'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C24H31N3O4S/c1-15-11-18(4)22(19(5)12-15)32(30,31)27-10-6-7-21(27)14-25-23(28)24(29)26-20-9-8-16(2)17(3)13-20/h8-9,11-13,21H,6-7,10,14H2,1-5H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyPIAUZJKRQAVVDJ-NRFANRHFSA-N
MW457.60 g/mol
LogP3.14
Rot. Bonds5

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

N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 41222628) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID41222628
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C24H31N3O4S/c1-15-11-18(4)22(19(5)12-15)32(30,31)27-10-6-7-21(27)14-25-23(28)24(29)26-20-9-8-16(2)17(3)13-20/h8-9,11-13,21H,6-7,10,14H2,1-5H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyPIAUZJKRQAVVDJ-NRFANRHFSA-N
XLogP3.14
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.14
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'-(3,4-dimethylphenyl)-N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223229
N'-(3-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222574
N'-(3-chlorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222523
N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222559
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
N'-(3,5-dimethylphenyl)-N-[2-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 16829739
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 16829996
N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829914
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 41222628) is N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is PIAUZJKRQAVVDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-15-11-18(4)22(19(5)12-15)32(30,31)27-10-6-7-21(27)14-25-23(28)24(29)26-20-9-8-16(2)17(3)13-20/h8-9,11-13,21H,6-7,10,14H2,1-5H3,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 457.60 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41222628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).