N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide

C21H23F3N2O8S — CID 155521686

IUPACN-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NS(=O)(=O)C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H23F3N2O8S/c1-11(28)25-17-19(30)18(29)16(10-27)34-20(17)33-15-8-3-2-7-14(15)12-5-4-6-13(9-12)26-35(31,32)21(22,23)24/h2-9,16-20,26-27,29-30H,10H2,1H3,(H,25,28)/t16-,17-,18+,19-,20-/m1/s1
InChIKeyULTYDUSCWCLTBM-OUUBHVDSSA-N
MW520.48 g/mol
LogP0.94
Rot. Bonds7

About N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide

N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide (PubChem CID 155521686) has the molecular formula C21H23F3N2O8S and a molecular weight of 520.48 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide
PubChem CID155521686
Molecular FormulaC21H23F3N2O8S
Molecular Weight520.48 g/mol
Exact Mass520.11
IUPAC NameN-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NS(=O)(=O)C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H23F3N2O8S/c1-11(28)25-17-19(30)18(29)16(10-27)34-20(17)33-15-8-3-2-7-14(15)12-5-4-6-13(9-12)26-35(31,32)21(22,23)24/h2-9,16-20,26-27,29-30H,10H2,1H3,(H,25,28)/t16-,17-,18+,19-,20-/m1/s1
InChIKeyULTYDUSCWCLTBM-OUUBHVDSSA-N
XLogP0.94
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-methylsulfonylphenyl)phenoxy]oxan-3-yl]acetamide
CID 142590361
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(3-nitrophenyl)phenoxy]oxan-3-yl]acetamide
CID 142590198
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[1-[3-(methanesulfonamido)phenyl]naphthalen-2-yl]oxyoxan-3-yl]acetamide
CID 142590145
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-hydroxynaphthalen-2-yl)oxyoxan-3-yl]acetamide
CID 118070349
methyl 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 124746872
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
[3-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxyphenyl] methanesulfonate
CID 142590122
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
N-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-nitrophenoxy)oxan-3-yl]acetamide
CID 26470550

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide (CID 155521686) is N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NS(=O)(=O)C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide?
The InChIKey is ULTYDUSCWCLTBM-OUUBHVDSSA-N. The full InChI is InChI=1S/C21H23F3N2O8S/c1-11(28)25-17-19(30)18(29)16(10-27)34-20(17)33-15-8-3-2-7-14(15)12-5-4-6-13(9-12)26-35(31,32)21(22,23)24/h2-9,16-20,26-27,29-30H,10H2,1H3,(H,25,28)/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide?
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide has a molecular weight of 520.48 g/mol, XLogP of 0.94, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[3-(trifluoromethylsulfonylamino)phenyl]phenoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 155521686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).