2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide

C22H27FN2O5S — CID 54638483

IUPAC2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1
InChIInChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21+/m1/s1
InChIKeyYLLZUOSUTCBCJJ-KYPFXXDHSA-N
MW450.53 g/mol
LogP2.28
Rot. Bonds8

About 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide

2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide (PubChem CID 54638483) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
PubChem CID54638483
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide
SMILESC[C@@H](NC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1
InChIInChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21+/m1/s1
InChIKeyYLLZUOSUTCBCJJ-KYPFXXDHSA-N
XLogP2.28
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 53382653
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]benzenesulfonamide
CID 54643061
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54645041
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54645037
N-[(2S,3R,6S)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
CID 54642098
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]oxan-3-yl]cyclobutanecarboxamide
CID 54640553
N-ethyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641622
N-[2-[(2R,5S,6S)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645768
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54639078
N-[2-[(2R,5S,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
CID 54641725
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
2-[(2R,5R,6S)-5-(1,3-benzodioxol-5-ylcarbamoylamino)-6-(hydroxymethyl)oxan-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 54641111

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The IUPAC name of 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide (CID 54638483) is 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide is C[C@@H](NC(=O)C[C@@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@H](CO)O1)c1ccccc1.
What is the InChIKey of 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
The InChIKey is YLLZUOSUTCBCJJ-KYPFXXDHSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-15(16-6-3-2-4-7-16)24-22(27)13-18-10-11-20(21(14-26)30-18)25-31(28,29)19-9-5-8-17(23)12-19/h2-9,12,15,18,20-21,25-26H,10-11,13-14H2,1H3,(H,24,27)/t15-,18+,20+,21+/m1/s1.
What are the key properties of 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide?
2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide has a molecular weight of 450.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,6R)-5-[(3-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]-N-[(1R)-1-phenylethyl]acetamide is sourced from PubChem (CID 54638483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).