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

C22H29N3O5S — CID 54643592

IUPACN-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H29N3O5S/c1-16-5-8-19(9-6-16)31(28,29)25-20-10-7-18(30-21(20)15-26)11-13-24-22(27)14-17-4-2-3-12-23-17/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1
InChIKeyGWKFRHXVKPHPFG-CEWLAPEOSA-N
MW447.56 g/mol
LogP1.33
Rot. Bonds9

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

N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide (PubChem CID 54643592) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
PubChem CID54643592
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1
InChIInChI=1S/C22H29N3O5S/c1-16-5-8-19(9-6-16)31(28,29)25-20-10-7-18(30-21(20)15-26)11-13-24-22(27)14-17-4-2-3-12-23-17/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1
InChIKeyGWKFRHXVKPHPFG-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

N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54643599
N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54643595
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54639318
2-fluoro-N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639113
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]benzamide
CID 54639116
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
CID 54643380
N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645333
N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645326
N-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54645330
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54643625
2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643163
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643160

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide (CID 54643592) is N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@@H]2CO)cc1.
What is the InChIKey of N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The InChIKey is GWKFRHXVKPHPFG-CEWLAPEOSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-16-5-8-19(9-6-16)31(28,29)25-20-10-7-18(30-21(20)15-26)11-13-24-22(27)14-17-4-2-3-12-23-17/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20+,21+/m0/s1.
What are the key properties of N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide 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 N-[2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54643592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).