N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

C19H23N3O4S2 — CID 16829985

IUPACN'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O4S2/c1-13-6-3-7-14(2)17(13)21-19(24)18(23)20-12-15-8-4-10-22(15)28(25,26)16-9-5-11-27-16/h3,5-7,9,11,15H,4,8,10,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyTXXFEPBFMUVHIC-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.27
Rot. Bonds5

About N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 16829985) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID16829985
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCc1cccc(C)c1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O4S2/c1-13-6-3-7-14(2)17(13)21-19(24)18(23)20-12-15-8-4-10-22(15)28(25,26)16-9-5-11-27-16/h3,5-7,9,11,15H,4,8,10,12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyTXXFEPBFMUVHIC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 16829985) is N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is Cc1cccc(C)c1NC(=O)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is TXXFEPBFMUVHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-13-6-3-7-14(2)17(13)21-19(24)18(23)20-12-15-8-4-10-22(15)28(25,26)16-9-5-11-27-16/h3,5-7,9,11,15H,4,8,10,12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N'-(2,6-dimethylphenyl)-N-[(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'-(2,6-dimethylphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 16829985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).