N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide

C22H27N3O5S — CID 16829996

IUPACN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H27N3O5S/c1-15-6-7-16(2)20(13-15)31(28,29)25-12-4-5-18(25)14-23-21(26)22(27)24-17-8-10-19(30-3)11-9-17/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyJQBPZZSBPFRGQR-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.22
Rot. Bonds6

About N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide

N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide (PubChem CID 16829996) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide.

Molecular Properties

Compound NameN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
PubChem CID16829996
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC NameN-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1
InChIInChI=1S/C22H27N3O5S/c1-15-6-7-16(2)20(13-15)31(28,29)25-12-4-5-18(25)14-23-21(26)22(27)24-17-8-10-19(30-3)11-9-17/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyJQBPZZSBPFRGQR-UHFFFAOYSA-N
XLogP2.22
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
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-(3-methoxypropyl)oxamide
CID 7286481
N'-(3,5-dimethylphenyl)-N-[[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 16829914
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(2-fluorophenyl)oxamide
CID 41223123
N'-(2-chlorophenyl)-N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574932
N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 124761252
N-[3-(dimethylamino)propyl]-N'-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 18574904
N'-(2-cyanophenyl)-N-[[(2S)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41223095
N-[2-[1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(4-methoxyphenyl)oxamide
CID 16829816
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41184531

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide?
The IUPAC name of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide (CID 16829996) is N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide.
What is the SMILES notation for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide?
The canonical SMILES for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide is COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cc(C)ccc2C)cc1.
What is the InChIKey of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide?
The InChIKey is JQBPZZSBPFRGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-15-6-7-16(2)20(13-15)31(28,29)25-12-4-5-18(25)14-23-21(26)22(27)24-17-8-10-19(30-3)11-9-17/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide?
N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide has a molecular weight of 445.54 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 16829996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).