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

C22H27FN2O6S — CID 54640319

IUPACN-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1
InChIInChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21+/m0/s1
InChIKeyBEKOLHWPUBERJD-IOMROCGXSA-N
MW466.53 g/mol
LogP1.73
Rot. Bonds9

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

N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide (PubChem CID 54640319) has the molecular formula C22H27FN2O6S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
PubChem CID54640319
Molecular FormulaC22H27FN2O6S
Molecular Weight466.53 g/mol
Exact Mass466.16
IUPAC NameN-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1
InChIInChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21+/m0/s1
InChIKeyBEKOLHWPUBERJD-IOMROCGXSA-N
XLogP1.73
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-ethyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641622
2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-(2-pyridin-4-ylethyl)acetamide
CID 54643498
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-[(2S,5S,6R)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-pyridin-2-ylacetamide
CID 54639318
N-[(2R,3R,6R)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54638318
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642120
methyl 2-[(2S,5S,6R)-5-[(2-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetate
CID 54638758
N-[(2S,3S,6R)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54642895
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
CID 54639078
N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methoxybenzenesulfonamide
CID 54643425

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide (CID 54640319) is N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide is COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccccc3F)O[C@@H]2CO)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The InChIKey is BEKOLHWPUBERJD-IOMROCGXSA-N. The full InChI is InChI=1S/C22H27FN2O6S/c1-30-16-6-9-18(10-7-16)32(28,29)25-20-11-8-17(31-21(20)14-26)12-22(27)24-13-15-4-2-3-5-19(15)23/h2-7,9-10,17,20-21,25-26H,8,11-14H2,1H3,(H,24,27)/t17-,20+,21+/m0/s1.
What are the key properties of N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide has a molecular weight of 466.53 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54640319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).