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

C19H23N3O4S2 — CID 16829982

IUPACN-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O4S2/c23-18(20-11-10-15-6-2-1-3-7-15)19(24)21-14-16-8-4-12-22(16)28(25,26)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,20,23)(H,21,24)
InChIKeyACZURUPIUDBMFA-UHFFFAOYSA-N
MW421.54 g/mol
LogP1.38
Rot. Bonds7

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

N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 16829982) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID16829982
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C19H23N3O4S2/c23-18(20-11-10-15-6-2-1-3-7-15)19(24)21-14-16-8-4-12-22(16)28(25,26)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,20,23)(H,21,24)
InChIKeyACZURUPIUDBMFA-UHFFFAOYSA-N
XLogP1.38
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 51.38
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-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 16829982) is N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is O=C(NCCc1ccccc1)C(=O)NCC1CCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is ACZURUPIUDBMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c23-18(20-11-10-15-6-2-1-3-7-15)19(24)21-14-16-8-4-12-22(16)28(25,26)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,20,23)(H,21,24).
What are the key properties of N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 421.54 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-N'-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 16829982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).