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

C23H29N3O4S — CID 16829887

IUPACN'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C23H29N3O4S/c1-15-7-5-8-19(13-15)25-23(28)22(27)24-14-20-9-6-10-26(20)31(29,30)21-17(3)11-16(2)12-18(21)4/h5,7-8,11-13,20H,6,9-10,14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyASLLBPMGZCGWDM-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.83
Rot. Bonds5

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

N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 16829887) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID16829887
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C23H29N3O4S/c1-15-7-5-8-19(13-15)25-23(28)22(27)24-14-20-9-6-10-26(20)31(29,30)21-17(3)11-16(2)12-18(21)4/h5,7-8,11-13,20H,6,9-10,14H2,1-4H3,(H,24,27)(H,25,28)
InChIKeyASLLBPMGZCGWDM-UHFFFAOYSA-N
XLogP2.83
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.83
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-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'-(3,4-dimethylphenyl)-N-[[(2S)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222628
N'-(2-fluorophenyl)-N-[[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222559
N'-(3,5-dimethylphenyl)-N-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222440
N'-(3-chlorophenyl)-N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574816
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-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(3-methylphenyl)oxamide
CID 41196705
N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829914
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014

Frequently Asked Questions

What is the IUPAC name of N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide (CID 16829887) is N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1cccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2c(C)cc(C)cc2C)c1.
What is the InChIKey of N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is ASLLBPMGZCGWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-7-5-8-19(13-15)25-23(28)22(27)24-14-20-9-6-10-26(20)31(29,30)21-17(3)11-16(2)12-18(21)4/h5,7-8,11-13,20H,6,9-10,14H2,1-4H3,(H,24,27)(H,25,28).
What are the key properties of N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 443.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylphenyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 16829887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).