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

C22H29N3O5S — CID 54643160

IUPAC2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H29N3O5S/c1-16-2-5-19(6-3-16)31(28,29)25-20-7-4-18(30-21(20)15-26)14-22(27)24-13-10-17-8-11-23-12-9-17/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+/m0/s1
InChIKeyVNULUGLQCFNDCV-CEWLAPEOSA-N
MW447.56 g/mol
LogP1.33
Rot. Bonds9

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

2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 54643160) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID54643160
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H29N3O5S/c1-16-2-5-19(6-3-16)31(28,29)25-20-7-4-18(30-21(20)15-26)14-22(27)24-13-10-17-8-11-23-12-9-17/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+/m0/s1
InChIKeyVNULUGLQCFNDCV-CEWLAPEOSA-N
XLogP1.33
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(propan-2-ylsulfamoyl)phenyl]-N-(pyridin-4-ylmethyl)propanamide
CID 1006973
3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 2537367
N-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-3-ylmethylamino)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75536714
N-[[(2R,3S,4R)-3-hydroxy-4-(pyridin-4-ylmethylamino)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75536833
2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-2-ylacetyl)amino]oxan-2-yl]-N-(2-phenylethyl)acetamide
CID 53382655
2-[(3R,6aS,8S,10aS)-3-hydroxy-1-[(3-pyridin-4-ylphenyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide
CID 53382784
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 54639568
2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]-2-oxanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 54639572
N-[(2R,3R,6S)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)-3-oxanyl]-3-pyridinecarboxamide
CID 54639873
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 54640982
2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[[1-oxo-2-(2-pyridinyl)ethyl]amino]-2-oxanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 54640983
N-[(2S,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-pyridin-2-ylacetamide
CID 54641330

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 54643160) is 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCCc3ccncc3)O[C@@H]2CO)cc1.
What is the InChIKey of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is VNULUGLQCFNDCV-CEWLAPEOSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16-2-5-19(6-3-16)31(28,29)25-20-7-4-18(30-21(20)15-26)14-22(27)24-13-10-17-8-11-23-12-9-17/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+/m0/s1.
What are the key properties of 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide?
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 1.33, 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)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 54643160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).