4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide

C20H23NO6S — CID 59771444

IUPAC4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
SMILESNC(=O)c1ccc(Cc2ccccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H23NO6S/c21-19(26)12-7-5-11(6-8-12)9-13-3-1-2-4-14(13)27-20-18(25)17(24)16(23)15(10-22)28-20/h1-8,15-18,20,22-25H,9-10H2,(H2,21,26)/t15-,16-,17+,18-,20-/m1/s1
InChIKeyTXZSHXWGWBADGQ-BFMVXSJESA-N
MW405.47 g/mol
LogP0.27
Rot. Bonds6

About 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide

4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide (PubChem CID 59771444) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
PubChem CID59771444
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide
SMILESNC(=O)c1ccc(Cc2ccccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C20H23NO6S/c21-19(26)12-7-5-11(6-8-12)9-13-3-1-2-4-14(13)27-20-18(25)17(24)16(23)15(10-22)28-20/h1-8,15-18,20,22-25H,9-10H2,(H2,21,26)/t15-,16-,17+,18-,20-/m1/s1
InChIKeyTXZSHXWGWBADGQ-BFMVXSJESA-N
XLogP0.27
TPSA133.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 23072807
(2S,3R,4S,5S,6S)-2-[2-[(4-cyclopropylphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 69199698
(2R,3R,4S,5S,6R)-2-[2-[(4-ethoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 10046936
[4-[[4-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]phenyl]urea
CID 42605877
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[4-[(4-methoxyphenyl)methyl]-3-pyridinyl]oxy]thiane-3,4,5-triol
CID 58696057
(2R,3R,4S,5S,6R)-2-[2-[(4-tert-butylphenyl)methyl]-4-chlorophenoxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 59771406
(2R,3R,4S,5S,6R)-2-[[3-[(4-ethylphenyl)methyl]-2-pyridinyl]oxy]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58696035
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(4-carbamoylphenyl)methyl]phenoxy]oxan-2-yl]methyl acetate
CID 68875323
4-[[2-(hydroxymethyl)phenoxy]methyl]benzamide
CID 103616898
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(4-methylsulfanylphenyl)methyl]phenoxy]oxane-3,4,5-triol
CID 67460493
(2S,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10109940
(2R,3R,4S,5S,6R)-2-[2-[(4-ethylphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69014613

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide?
The IUPAC name of 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide (CID 59771444) is 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide.
What is the SMILES notation for 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide?
The canonical SMILES for 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide is NC(=O)c1ccc(Cc2ccccc2O[C@@H]2S[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide?
The InChIKey is TXZSHXWGWBADGQ-BFMVXSJESA-N. The full InChI is InChI=1S/C20H23NO6S/c21-19(26)12-7-5-11(6-8-12)9-13-3-1-2-4-14(13)27-20-18(25)17(24)16(23)15(10-22)28-20/h1-8,15-18,20,22-25H,9-10H2,(H2,21,26)/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide?
4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide has a molecular weight of 405.47 g/mol, XLogP of 0.27, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]oxyphenyl]methyl]benzamide is sourced from PubChem (CID 59771444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).