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

C17H18FN3O4S2 — CID 18574877

IUPACN'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4S2/c18-12-5-7-13(8-6-12)20-17(23)16(22)19-11-14-3-1-9-21(14)27(24,25)15-4-2-10-26-15/h2,4-8,10,14H,1,3,9,11H2,(H,19,22)(H,20,23)
InChIKeyCFNZPXDFJDDQJB-UHFFFAOYSA-N
MW411.48 g/mol
LogP1.80
Rot. Bonds5

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

N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (PubChem CID 18574877) has the molecular formula C17H18FN3O4S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
PubChem CID18574877
Molecular FormulaC17H18FN3O4S2
Molecular Weight411.48 g/mol
Exact Mass411.07
IUPAC NameN'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide
SMILESO=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4S2/c18-12-5-7-13(8-6-12)20-17(23)16(22)19-11-14-3-1-9-21(14)27(24,25)15-4-2-10-26-15/h2,4-8,10,14H,1,3,9,11H2,(H,19,22)(H,20,23)
InChIKeyCFNZPXDFJDDQJB-UHFFFAOYSA-N
XLogP1.80
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.80
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'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The IUPAC name of N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide (CID 18574877) is N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The canonical SMILES for N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is O=C(NCC1CCCN1S(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
The InChIKey is CFNZPXDFJDDQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S2/c18-12-5-7-13(8-6-12)20-17(23)16(22)19-11-14-3-1-9-21(14)27(24,25)15-4-2-10-26-15/h2,4-8,10,14H,1,3,9,11H2,(H,19,22)(H,20,23).
What are the key properties of N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide?
N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide has a molecular weight of 411.48 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N-[(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methyl]oxamide is sourced from PubChem (CID 18574877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).