N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide

C22H29N3O6S — CID 54641700

IUPACN-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
SMILESCOc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1
InChIInChI=1S/C22H29N3O6S/c1-30-18-3-2-4-19(14-18)32(28,29)25-20-6-5-17(31-21(20)15-26)9-12-24-22(27)13-16-7-10-23-11-8-16/h2-4,7-8,10-11,14,17,20-21,25-26H,5-6,9,12-13,15H2,1H3,(H,24,27)/t17-,20-,21-/m0/s1
InChIKeyBDTODZLMHITUDZ-YYWHXJBOSA-N
MW463.56 g/mol
LogP1.03
Rot. Bonds10

About N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide

N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide (PubChem CID 54641700) 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-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
PubChem CID54641700
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC NameN-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
SMILESCOc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1
InChIInChI=1S/C22H29N3O6S/c1-30-18-3-2-4-19(14-18)32(28,29)25-20-6-5-17(31-21(20)15-26)9-12-24-22(27)13-16-7-10-23-11-8-16/h2-4,7-8,10-11,14,17,20-21,25-26H,5-6,9,12-13,15H2,1H3,(H,24,27)/t17-,20-,21-/m0/s1
InChIKeyBDTODZLMHITUDZ-YYWHXJBOSA-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-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
N-[2-[(2R,5S,6S)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54640040
N-[2-[(2S,5R,6R)-5-[(2-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
CID 54640041
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54639318
2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643498
1-(2,5-difluorophenyl)-3-[2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]urea
CID 54642416
N-[(4-chlorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643813
N-[(4-chlorophenyl)methyl]-2-[(2R,5R,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54643818
N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(3-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54638596
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]oxan-3-yl]cyclopropanecarboxamide
CID 54644853
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54642675
N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54644308

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide (CID 54641700) is N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide is COc1cccc(S(=O)(=O)N[C@H]2CC[C@@H](CCNC(=O)Cc3ccncc3)O[C@H]2CO)c1.
What is the InChIKey of N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The InChIKey is BDTODZLMHITUDZ-YYWHXJBOSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-30-18-3-2-4-19(14-18)32(28,29)25-20-6-5-17(31-21(20)15-26)9-12-24-22(27)13-16-7-10-23-11-8-16/h2-4,7-8,10-11,14,17,20-21,25-26H,5-6,9,12-13,15H2,1H3,(H,24,27)/t17-,20-,21-/m0/s1.
What are the key properties of N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
N-[2-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-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-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 54641700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).