N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

C23H28ClNO7S — CID 66650607

IUPACN-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESO=C(NC1[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)CCOCCSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H28ClNO7S/c24-16-6-8-17(9-7-16)33-13-12-31-11-10-23(30)21(20(28)19(27)18(14-26)32-23)25-22(29)15-4-2-1-3-5-15/h1-9,18-21,26-28,30H,10-14H2,(H,25,29)/t18-,19-,20+,21?,23-/m1/s1
InChIKeyYAVCWZQEXQWLGY-NCEHHECNSA-N
MW498.00 g/mol
LogP1.44
Rot. Bonds10

About N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 66650607) has the molecular formula C23H28ClNO7S and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
PubChem CID66650607
Molecular FormulaC23H28ClNO7S
Molecular Weight498.00 g/mol
Exact Mass497.13
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
SMILESO=C(NC1[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)CCOCCSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C23H28ClNO7S/c24-16-6-8-17(9-7-16)33-13-12-31-11-10-23(30)21(20(28)19(27)18(14-26)32-23)25-22(29)15-4-2-1-3-5-15/h1-9,18-21,26-28,30H,10-14H2,(H,25,29)/t18-,19-,20+,21?,23-/m1/s1
InChIKeyYAVCWZQEXQWLGY-NCEHHECNSA-N
XLogP1.44
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide (CID 66650607) is N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is O=C(NC1[C@@H](O)[C@H](O)[C@@H](CO)O[C@]1(O)CCOCCSc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
The InChIKey is YAVCWZQEXQWLGY-NCEHHECNSA-N. The full InChI is InChI=1S/C23H28ClNO7S/c24-16-6-8-17(9-7-16)33-13-12-31-11-10-23(30)21(20(28)19(27)18(14-26)32-23)25-22(29)15-4-2-1-3-5-15/h1-9,18-21,26-28,30H,10-14H2,(H,25,29)/t18-,19-,20+,21?,23-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide?
N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 498.00 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 66650607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).