N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide

C19H23N3O4S2 — CID 7286437

IUPACN'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H23N3O4S2/c1-13-7-8-14(2)16(11-13)21-19(24)18(23)20-12-15-5-3-9-22(15)28(25,26)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyRCDLNDZUDGQHBB-HNNXBMFYSA-N
MW421.54 g/mol
LogP2.27
Rot. Bonds5

About N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide

N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide (PubChem CID 7286437) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
PubChem CID7286437
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C19H23N3O4S2/c1-13-7-8-14(2)16(11-13)21-19(24)18(23)20-12-15-5-3-9-22(15)28(25,26)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,23)(H,21,24)/t15-/m0/s1
InChIKeyRCDLNDZUDGQHBB-HNNXBMFYSA-N
XLogP2.27
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dimethylphenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195919
N'-(2,5-dimethylphenyl)-N-[2-(1-thiophen-2-ylsulfonylpiperidin-2-yl)ethyl]oxamide
CID 16829776
N-methyl-N'-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286403
N'-phenyl-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 7286397
N'-(2-cyanophenyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222958
N'-(2,2-dimethoxyethyl)-N-[[(2R)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide
CID 41222980
N'-(3,5-dimethylphenyl)-N-[2-[(2R)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195670
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'-(2-chlorophenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195896
N-[[(2R)-1-(2,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 41223063
N-(2,5-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826177

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide (CID 7286437) is N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide is Cc1ccc(C)c(NC(=O)C(=O)NC[C@@H]2CCCN2S(=O)(=O)c2cccs2)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
The InChIKey is RCDLNDZUDGQHBB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-13-7-8-14(2)16(11-13)21-19(24)18(23)20-12-15-5-3-9-22(15)28(25,26)17-6-4-10-27-17/h4,6-8,10-11,15H,3,5,9,12H2,1-2H3,(H,20,23)(H,21,24)/t15-/m0/s1.
What are the key properties of N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide?
N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide has a molecular weight of 421.54 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N-[[(2S)-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 7286437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).