N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide

C19H21FN2O5S2 — CID 18574197

IUPACN'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NCC1CCCO1)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S2/c20-13-5-7-15(8-6-13)29(25,26)17(16-4-2-10-28-16)12-22-19(24)18(23)21-11-14-3-1-9-27-14/h2,4-8,10,14,17H,1,3,9,11-12H2,(H,21,23)(H,22,24)
InChIKeyJFNUFGVWVBCUPG-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.81
Rot. Bonds7

About N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide

N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide (PubChem CID 18574197) has the molecular formula C19H21FN2O5S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide
PubChem CID18574197
Molecular FormulaC19H21FN2O5S2
Molecular Weight440.52 g/mol
Exact Mass440.09
IUPAC NameN'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide
SMILESO=C(NCC1CCCO1)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S2/c20-13-5-7-15(8-6-13)29(25,26)17(16-4-2-10-28-16)12-22-19(24)18(23)21-11-14-3-1-9-27-14/h2,4-8,10,14,17H,1,3,9,11-12H2,(H,21,23)(H,22,24)
InChIKeyJFNUFGVWVBCUPG-UHFFFAOYSA-N
XLogP1.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide?
The IUPAC name of N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide (CID 18574197) is N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide.
What is the SMILES notation for N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide?
The canonical SMILES for N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide is O=C(NCC1CCCO1)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide?
The InChIKey is JFNUFGVWVBCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S2/c20-13-5-7-15(8-6-13)29(25,26)17(16-4-2-10-28-16)12-22-19(24)18(23)21-11-14-3-1-9-27-14/h2,4-8,10,14,17H,1,3,9,11-12H2,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide?
N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide has a molecular weight of 440.52 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)oxamide is sourced from PubChem (CID 18574197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).