2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid

C17H23NO6S — CID 119214834

IUPAC2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C17H23NO6S/c1-2-25(22,23)14-5-3-13(4-6-14)11-15(19)18-17(12-16(20)21)7-9-24-10-8-17/h3-6H,2,7-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyJMKNKFMTQSMZAR-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.16
Rot. Bonds7

About 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid

2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid (PubChem CID 119214834) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
PubChem CID119214834
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2(CC(=O)O)CCOCC2)cc1
InChIInChI=1S/C17H23NO6S/c1-2-25(22,23)14-5-3-13(4-6-14)11-15(19)18-17(12-16(20)21)7-9-24-10-8-17/h3-6H,2,7-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyJMKNKFMTQSMZAR-UHFFFAOYSA-N
XLogP1.16
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid (CID 119214834) is 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid is CCS(=O)(=O)c1ccc(CC(=O)NC2(CC(=O)O)CCOCC2)cc1.
What is the InChIKey of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid?
The InChIKey is JMKNKFMTQSMZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-2-25(22,23)14-5-3-13(4-6-14)11-15(19)18-17(12-16(20)21)7-9-24-10-8-17/h3-6H,2,7-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid?
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid has a molecular weight of 369.44 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).