2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C15H21NO9S — CID 53463319

IUPAC2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C15H21NO9S/c1-26(22,23)7-11(18)16-8-2-4-9(5-3-8)24-15-14(21)13(20)12(19)10(6-17)25-15/h2-5,10,12-15,17,19-21H,6-7H2,1H3,(H,16,18)
InChIKeyBJDAYGMALSZAAU-UHFFFAOYSA-N
MW391.40 g/mol
LogP-2.15
Rot. Bonds6

About 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 53463319) has the molecular formula C15H21NO9S and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
PubChem CID53463319
Molecular FormulaC15H21NO9S
Molecular Weight391.40 g/mol
Exact Mass391.09
IUPAC Name2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESCS(=O)(=O)CC(=O)Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C15H21NO9S/c1-26(22,23)7-11(18)16-8-2-4-9(5-3-8)24-15-14(21)13(20)12(19)10(6-17)25-15/h2-5,10,12-15,17,19-21H,6-7H2,1H3,(H,16,18)
InChIKeyBJDAYGMALSZAAU-UHFFFAOYSA-N
XLogP-2.15
TPSA162.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The IUPAC name of 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 53463319) is 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.
What is the SMILES notation for 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The canonical SMILES for 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is CS(=O)(=O)CC(=O)Nc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The InChIKey is BJDAYGMALSZAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO9S/c1-26(22,23)7-11(18)16-8-2-4-9(5-3-8)24-15-14(21)13(20)12(19)10(6-17)25-15/h2-5,10,12-15,17,19-21H,6-7H2,1H3,(H,16,18).
What are the key properties of 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 391.40 g/mol, XLogP of -2.15, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 53463319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).