N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C14H17F2NO5S — CID 11508530

IUPACN-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO5S/c1-6(19)17-11-13(21)12(20)10(5-18)22-14(11)23-7-2-3-8(15)9(16)4-7/h2-4,10-14,18,20-21H,5H2,1H3,(H,17,19)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyOHXKLLGNCYAFHS-KSTCHIGDSA-N
MW349.36 g/mol
LogP0.00
Rot. Bonds4

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

N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 11508530) has the molecular formula C14H17F2NO5S and a molecular weight of 349.36 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID11508530
Molecular FormulaC14H17F2NO5S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2NO5S/c1-6(19)17-11-13(21)12(20)10(5-18)22-14(11)23-7-2-3-8(15)9(16)4-7/h2-4,10-14,18,20-21H,5H2,1H3,(H,17,19)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyOHXKLLGNCYAFHS-KSTCHIGDSA-N
XLogP0.00
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S,4R,5S,6R)-2-(4-aminophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 56994174
N-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenyl)sulfanyloxan-3-yl]acetamide
CID 124931406
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 102266235
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfonylsulfanyloxan-3-yl]acetamide
CID 101454043
N-[(2R,5R)-4,5-dihydroxy-2,6-bis(hydroxymethyl)oxan-3-yl]acetamide
CID 70799397
N-[2-(cyanomethylsulfanyl)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 59274064
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
[(2S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] N,N-dimethylcarbamodithioate
CID 164681486
N-[2-hexylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 123420541
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 11508530) is N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Sc1ccc(F)c(F)c1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is OHXKLLGNCYAFHS-KSTCHIGDSA-N. The full InChI is InChI=1S/C14H17F2NO5S/c1-6(19)17-11-13(21)12(20)10(5-18)22-14(11)23-7-2-3-8(15)9(16)4-7/h2-4,10-14,18,20-21H,5H2,1H3,(H,17,19)/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 349.36 g/mol, XLogP of 0.00, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 11508530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).