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

C22H29N3O6S — CID 54639318

IUPACN-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1
InChIInChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20-,21-/m0/s1
InChIKeyAOROBJTWHRZKJU-JBACZVJFSA-N
MW463.56 g/mol
LogP1.03
Rot. Bonds10

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

N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide (PubChem CID 54639318) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
PubChem CID54639318
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC NameN-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
SMILESCOc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccccn3)O[C@H]2CO)cc1
InChIInChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/h2-6,8-9,12,18,20-21,25-26H,7,10-11,13-15H2,1H3,(H,24,27)/t18-,20-,21-/m0/s1
InChIKeyAOROBJTWHRZKJU-JBACZVJFSA-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The IUPAC name of N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide (CID 54639318) is N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide.
What is the SMILES notation for N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The canonical SMILES for N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide is COc1ccc(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,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
The InChIKey is AOROBJTWHRZKJU-JBACZVJFSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-30-17-5-8-19(9-6-17)32(28,29)25-20-10-7-18(31-21(20)15-26)11-13-24-22(27)14-16-4-2-3-12-23-16/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,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide?
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide 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 N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide is sourced from PubChem (CID 54639318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).