3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C20H19FN4O6S — CID 17084023

IUPAC3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C20H19FN4O6S/c21-14-6-8-15(9-7-14)30-12-18(26)22-10-11-23-19(27)20-24-17(25-31-20)13-32(28,29)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,26)(H,23,27)
InChIKeyPWGMJXVOZCRVOH-UHFFFAOYSA-N
MW462.46 g/mol
LogP1.11
Rot. Bonds10

About 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084023) has the molecular formula C20H19FN4O6S and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17084023
Molecular FormulaC20H19FN4O6S
Molecular Weight462.46 g/mol
Exact Mass462.10
IUPAC Name3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1
InChIInChI=1S/C20H19FN4O6S/c21-14-6-8-15(9-7-14)30-12-18(26)22-10-11-23-19(27)20-24-17(25-31-20)13-32(28,29)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,26)(H,23,27)
InChIKeyPWGMJXVOZCRVOH-UHFFFAOYSA-N
XLogP1.11
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16764616
N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083486
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083919
3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 46354958
3-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299617
N-[2-[[2-(4-bromophenoxy)acetyl]amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083178
3-(benzenesulfonylmethyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579342
3-(4-methylphenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083485
N-[2-[(2-naphthalen-2-yloxyacetyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083198
3-(4-fluorophenyl)-N-[2-[(2-naphthalen-1-yloxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083918
3-[2-(benzenesulfonyl)ethyl]-N-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 53133731
3-(3-chlorophenyl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083697

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084023) is 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1ccc(F)cc1)NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is PWGMJXVOZCRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O6S/c21-14-6-8-15(9-7-14)30-12-18(26)22-10-11-23-19(27)20-24-17(25-31-20)13-32(28,29)16-4-2-1-3-5-16/h1-9H,10-13H2,(H,22,26)(H,23,27).
What are the key properties of 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).