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

C14H18ClNO5S — CID 102256816

IUPACN-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)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(Cl)cc1
InChIInChI=1S/C14H18ClNO5S/c1-7(18)16-11-13(20)12(19)10(6-17)21-14(11)22-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyLGHOMDMUIOAFJH-KSTCHIGDSA-N
MW347.82 g/mol
LogP0.38
Rot. Bonds4

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

N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 102256816) has the molecular formula C14H18ClNO5S and a molecular weight of 347.82 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID102256816
Molecular FormulaC14H18ClNO5S
Molecular Weight347.82 g/mol
Exact Mass347.06
IUPAC NameN-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)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(Cl)cc1
InChIInChI=1S/C14H18ClNO5S/c1-7(18)16-11-13(20)12(19)10(6-17)21-14(11)22-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)/t10-,11-,12-,13-,14+/m1/s1
InChIKeyLGHOMDMUIOAFJH-KSTCHIGDSA-N
XLogP0.38
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 50.38
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,3R,4R,5S,6R)-2-(3,4-difluorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11508530
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,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
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
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 102256816) is N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)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(Cl)cc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is LGHOMDMUIOAFJH-KSTCHIGDSA-N. The full InChI is InChI=1S/C14H18ClNO5S/c1-7(18)16-11-13(20)12(19)10(6-17)21-14(11)22-9-4-2-8(15)3-5-9/h2-5,10-14,17,19-20H,6H2,1H3,(H,16,18)/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-2-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 347.82 g/mol, XLogP of 0.38, 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-(4-chlorophenyl)sulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 102256816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).