2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide

C25H32ClNO9S — CID 133081753

IUPAC2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC(=O)NC(CO)(CO)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32ClNO9S/c1-37-24-22(34)20(32)21(33)23(36-24)15-4-7-18(26)16(9-15)8-14-2-5-17(6-3-14)35-10-19(31)27-25(11-28,12-29)13-30/h2-7,9,20-24,28-30,32-34H,8,10-13H2,1H3,(H,27,31)/t20-,21-,22+,23+,24-/m1/s1
InChIKeyJZQBYMJSUUJVOI-URYYLNOGSA-N
MW558.05 g/mol
LogP-0.02
Rot. Bonds11

About 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide

2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide (PubChem CID 133081753) has the molecular formula C25H32ClNO9S and a molecular weight of 558.05 g/mol. Its IUPAC name is 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
PubChem CID133081753
Molecular FormulaC25H32ClNO9S
Molecular Weight558.05 g/mol
Exact Mass557.15
IUPAC Name2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide
SMILESCS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC(=O)NC(CO)(CO)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H32ClNO9S/c1-37-24-22(34)20(32)21(33)23(36-24)15-4-7-18(26)16(9-15)8-14-2-5-17(6-3-14)35-10-19(31)27-25(11-28,12-29)13-30/h2-7,9,20-24,28-30,32-34H,8,10-13H2,1H3,(H,27,31)/t20-,21-,22+,23+,24-/m1/s1
InChIKeyJZQBYMJSUUJVOI-URYYLNOGSA-N
XLogP-0.02
TPSA168.94 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.05
LogP ≤ 5-0.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide?
The IUPAC name of 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide (CID 133081753) is 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide.
What is the SMILES notation for 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide?
The canonical SMILES for 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide is CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC(=O)NC(CO)(CO)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide?
The InChIKey is JZQBYMJSUUJVOI-URYYLNOGSA-N. The full InChI is InChI=1S/C25H32ClNO9S/c1-37-24-22(34)20(32)21(33)23(36-24)15-4-7-18(26)16(9-15)8-14-2-5-17(6-3-14)35-10-19(31)27-25(11-28,12-29)13-30/h2-7,9,20-24,28-30,32-34H,8,10-13H2,1H3,(H,27,31)/t20-,21-,22+,23+,24-/m1/s1.
What are the key properties of 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide?
2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide has a molecular weight of 558.05 g/mol, XLogP of -0.02, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenoxy]-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]acetamide is sourced from PubChem (CID 133081753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).