N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide

C22H27FN2O6S — CID 54639078

IUPACN-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCOc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO
InChIInChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18-,20-/m1/s1
InChIKeyZNMNRMGCWQWZTD-QWFCFKBJSA-N
MW466.53 g/mol
LogP1.73
Rot. Bonds9

About N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide

N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide (PubChem CID 54639078) has the molecular formula C22H27FN2O6S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
PubChem CID54639078
Molecular FormulaC22H27FN2O6S
Molecular Weight466.53 g/mol
Exact Mass466.16
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide
SMILESCOc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO
InChIInChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18-,20-/m1/s1
InChIKeyZNMNRMGCWQWZTD-QWFCFKBJSA-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

N-[(3-fluorophenyl)methyl]-2-[(2S,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54644368
N-[(3-fluorophenyl)methyl]-2-[(2R,3S,6R)-2-(hydroxymethyl)-3-[(2-methoxyphenyl)sulfonylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54644367
2-[(2S,5R,6S)-6-(hydroxymethyl)-5-[(3-methoxyphenyl)sulfonylamino]oxan-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53382667
N-[(2R,3S,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643892
N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643898
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643111
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-morpholin-4-yl-2-oxoethyl)oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54643108
N-[(2S,3R,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-2-methoxybenzenesulfonamide
CID 54639432
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54642012
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-ethyl-2-[(2S,5S,6R)-5-[(4-fluorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641622

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide (CID 54639078) is N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide is COc1ccccc1S(=O)(=O)N[C@@H]1CC[C@H](CC(=O)NCc2cccc(F)c2)O[C@@H]1CO.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
The InChIKey is ZNMNRMGCWQWZTD-QWFCFKBJSA-N. The full InChI is InChI=1S/C22H27FN2O6S/c1-30-19-7-2-3-8-21(19)32(28,29)25-18-10-9-17(31-20(18)14-26)12-22(27)24-13-15-5-4-6-16(23)11-15/h2-8,11,17-18,20,25-26H,9-10,12-14H2,1H3,(H,24,27)/t17-,18-,20-/m1/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide?
N-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-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-[(3-fluorophenyl)methyl]-2-[(2R,5R,6S)-6-(hydroxymethyl)-5-[(2-methoxyphenyl)sulfonylamino]oxan-2-yl]acetamide is sourced from PubChem (CID 54639078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).