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

C18H21N3O4S2 — CID 16829959

IUPACN'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H21N3O4S2/c22-17(19-12-14-6-2-1-3-7-14)18(23)20-13-15-8-4-10-21(15)27(24,25)16-9-5-11-26-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,19,22)(H,20,23)
InChIKeyXGTOVKRXKGYMPG-UHFFFAOYSA-N
MW407.52 g/mol
LogP1.33
Rot. Bonds6

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

N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 16829959) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID16829959
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC NameN'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C18H21N3O4S2/c22-17(19-12-14-6-2-1-3-7-14)18(23)20-13-15-8-4-10-21(15)27(24,25)16-9-5-11-26-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,19,22)(H,20,23)
InChIKeyXGTOVKRXKGYMPG-UHFFFAOYSA-N
XLogP1.33
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 51.33
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'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 16829959) is N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is O=C(NCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is XGTOVKRXKGYMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c22-17(19-12-14-6-2-1-3-7-14)18(23)20-13-15-8-4-10-21(15)27(24,25)16-9-5-11-26-16/h1-3,5-7,9,11,15H,4,8,10,12-13H2,(H,19,22)(H,20,23).
What are the key properties of N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 407.52 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 16829959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).