N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

C19H23N3O4S2 — CID 16829862

IUPACN-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-14-6-8-17(9-7-14)28(25,26)22-10-2-4-15(22)12-20-18(23)19(24)21-13-16-5-3-11-27-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyDCZYFQXUIKAASQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.64
Rot. Bonds6

About N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide

N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 16829862) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID16829862
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C19H23N3O4S2/c1-14-6-8-17(9-7-14)28(25,26)22-10-2-4-15(22)12-20-18(23)19(24)21-13-16-5-3-11-27-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)
InChIKeyDCZYFQXUIKAASQ-UHFFFAOYSA-N
XLogP1.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 16829862) is N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)C(=O)NCc2cccs2)cc1.
What is the InChIKey of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is DCZYFQXUIKAASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-14-6-8-17(9-7-14)28(25,26)22-10-2-4-15(22)12-20-18(23)19(24)21-13-16-5-3-11-27-16/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 421.54 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 16829862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).