2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

C22H29N3O6S — CID 54643498

IUPAC2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1
InChIInChI=1S/C22H29N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-3,5-6,8-9,11-12,18,20-21,25-26H,4,7,10,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m1/s1
InChIKeyRSZRMTQCZPOWEB-GIVPXCGWSA-N
MW463.56 g/mol
LogP1.03
Rot. Bonds10

About 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide

2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 54643498) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID54643498
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1
InChIInChI=1S/C22H29N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-3,5-6,8-9,11-12,18,20-21,25-26H,4,7,10,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m1/s1
InChIKeyRSZRMTQCZPOWEB-GIVPXCGWSA-N
XLogP1.03
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643160
2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643163
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54641700
N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54640319
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54639318
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]oxan-3-yl]pyridine-4-carboxamide
CID 54641546
N-ethyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641622
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54638991
2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54638994
N-[3-(dimethylamino)propyl]-2-[(2R,5S,6S)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54643763
2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54638996

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 54643498) is 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCCc3ccncc3)O[C@H]2CO)cc1.
What is the InChIKey of 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is RSZRMTQCZPOWEB-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-30-17-2-5-19(6-3-17)32(28,29)25-20-7-4-18(31-21(20)15-26)14-22(27)24-13-10-16-8-11-23-12-9-16/h2-3,5-6,8-9,11-12,18,20-21,25-26H,4,7,10,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m1/s1.
What are the key properties of 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 54643498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).