5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid

C12H15NO6S — CID 63945370

IUPAC5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid
SMILESO=C(CS(=O)c1ccc(C(=O)O)o1)NC1CCOCC1
InChIInChI=1S/C12H15NO6S/c14-10(13-8-3-5-18-6-4-8)7-20(17)11-2-1-9(19-11)12(15)16/h1-2,8H,3-7H2,(H,13,14)(H,15,16)
InChIKeyNQOVOAYKCXUKAJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP0.38
Rot. Bonds5

About 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid

5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid (PubChem CID 63945370) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid
PubChem CID63945370
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid
SMILESO=C(CS(=O)c1ccc(C(=O)O)o1)NC1CCOCC1
InChIInChI=1S/C12H15NO6S/c14-10(13-8-3-5-18-6-4-8)7-20(17)11-2-1-9(19-11)12(15)16/h1-2,8H,3-7H2,(H,13,14)(H,15,16)
InChIKeyNQOVOAYKCXUKAJ-UHFFFAOYSA-N
XLogP0.38
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminophenyl)sulfinyl-N-(oxan-4-yl)acetamide
CID 63098374
2-(4-amino-3-methylphenyl)sulfinyl-N-(oxan-4-yl)acetamide
CID 81181407
2-(4-methylphenyl)-N-(oxan-4-yl)acetamide
CID 110726863
5-(oxolan-3-ylsulfinyl)furan-2-carboxylic acid
CID 63946565
4-[3-[[(4R)-oxepan-4-yl]amino]-3-oxopropyl]benzoic acid
CID 129402468
5-methylsulfinylfuran-2-carboxylic acid
CID 63946376
3-(4-bromophenyl)-N-(oxan-4-yl)propanamide
CID 175666639
5-[(4-iodophenyl)methylsulfinyl]furan-2-carboxylic acid
CID 65477316
2-[(4-bromophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099192
2-[(4-chlorophenyl)methylamino]-N-(oxan-4-yl)acetamide
CID 63099718
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(oxan-4-yl)acetamide
CID 77001460
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946

Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid (CID 63945370) is 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid is O=C(CS(=O)c1ccc(C(=O)O)o1)NC1CCOCC1.
What is the InChIKey of 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid?
The InChIKey is NQOVOAYKCXUKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c14-10(13-8-3-5-18-6-4-8)7-20(17)11-2-1-9(19-11)12(15)16/h1-2,8H,3-7H2,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid?
5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxan-4-ylamino)-2-oxoethyl]sulfinylfuran-2-carboxylic acid is sourced from PubChem (CID 63945370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).