2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide

C22H24Cl3NO5S — CID 6698621

About 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (PubChem CID 6698621) has the molecular formula C22H24Cl3NO5S and a molecular weight of 520.86 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• PubChem CID: 6698621
• Molecular Formula: C22H24Cl3NO5S
• Molecular Weight: 520.86 g/mol
• Exact Mass: 519.04
• IUPAC Name: 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide
• SMILES: O=C(Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C22H24Cl3NO5S/c23-22(24,25)21(29)26-17-3-1-2-16(10-17)20-30-18(13-32-9-8-27)11-19(31-20)15-6-4-14(12-28)5-7-15/h1-7,10,18-20,27-28H,8-9,11-13H2,(H,26,29)/t18-,19+,20+/m1/s1
• InChIKey: ACVYJFXFLRFGIK-AABGKKOBSA-N
• XLogP: 4.76
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.86
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide (CID 6698621) is 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is O=C(Nc1cccc([C@H]2O[C@@H](CSCCO)C[C@@H](c3ccc(CO)cc3)O2)c1)C(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?

The InChIKey is ACVYJFXFLRFGIK-AABGKKOBSA-N. The full InChI is InChI=1S/C22H24Cl3NO5S/c23-22(24,25)21(29)26-17-3-1-2-16(10-17)20-30-18(13-32-9-8-27)11-19(31-20)15-6-4-14(12-28)5-7-15/h1-7,10,18-20,27-28H,8-9,11-13H2,(H,26,29)/t18-,19+,20+/m1/s1.

What are the key properties of 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide?

2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide has a molecular weight of 520.86 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-[(2R,4R,6S)-4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]acetamide is sourced from PubChem (CID 6698621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).