2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide

C21H33N3O5S — CID 54640286

IUPAC2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCCN1CCCCC1
InChIInChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19+,20+/m0/s1
InChIKeyWDGFJBRIXWVRNV-DFQSSKMNSA-N
MW439.58 g/mol
LogP0.87
Rot. Bonds9

About 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide

2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide (PubChem CID 54640286) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
PubChem CID54640286
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Name2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide
SMILESO=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCCN1CCCCC1
InChIInChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19+,20+/m0/s1
InChIKeyWDGFJBRIXWVRNV-DFQSSKMNSA-N
XLogP0.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The IUPAC name of 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide (CID 54640286) is 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide is O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)[C@@H](CO)O1)NCCN1CCCCC1.
What is the InChIKey of 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
The InChIKey is WDGFJBRIXWVRNV-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H33N3O5S/c25-16-20-19(23-30(27,28)18-7-3-1-4-8-18)10-9-17(29-20)15-21(26)22-11-14-24-12-5-2-6-13-24/h1,3-4,7-8,17,19-20,23,25H,2,5-6,9-16H2,(H,22,26)/t17-,19+,20+/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide?
2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide has a molecular weight of 439.58 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R,6S)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]-N-(2-piperidin-1-ylethyl)acetamide is sourced from PubChem (CID 54640286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).