N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

C18H21N3O5S2 — CID 16829961

IUPACN'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-26-15-8-6-13(7-9-15)20-18(23)17(22)19-12-14-4-2-10-21(14)28(24,25)16-5-3-11-27-16/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,19,22)(H,20,23)
InChIKeyNWVSSFHIVXDPGS-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.66
Rot. Bonds6

About N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide

N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 16829961) has the molecular formula C18H21N3O5S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID16829961
Molecular FormulaC18H21N3O5S2
Molecular Weight423.52 g/mol
Exact Mass423.09
IUPAC NameN'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C18H21N3O5S2/c1-26-15-8-6-13(7-9-15)20-18(23)17(22)19-12-14-4-2-10-21(14)28(24,25)16-5-3-11-27-16/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,19,22)(H,20,23)
InChIKeyNWVSSFHIVXDPGS-UHFFFAOYSA-N
XLogP1.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]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'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 16829961) is N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is COc1ccc(NC(=O)C(=O)NCC2CCCN2S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is NWVSSFHIVXDPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S2/c1-26-15-8-6-13(7-9-15)20-18(23)17(22)19-12-14-4-2-10-21(14)28(24,25)16-5-3-11-27-16/h3,5-9,11,14H,2,4,10,12H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 423.52 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methoxyphenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 16829961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).