N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide

C28H27Cl3N2O5S — CID 6702248

About N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide

N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide (PubChem CID 6702248) has the molecular formula C28H27Cl3N2O5S and a molecular weight of 609.96 g/mol. Its IUPAC name is N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide
• PubChem CID: 6702248
• Molecular Formula: C28H27Cl3N2O5S
• Molecular Weight: 609.96 g/mol
• Exact Mass: 608.07
• IUPAC Name: N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide
• SMILES: CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)O2)cc1
• InChI: InChI=1S/C28H27Cl3N2O5S/c1-17(35)32-21-9-11-24(12-10-21)39-16-23-14-25(19-7-5-18(15-34)6-8-19)38-26(37-23)20-3-2-4-22(13-20)33-27(36)28(29,30)31/h2-13,23,25-26,34H,14-16H2,1H3,(H,32,35)(H,33,36)/t23-,25+,26+/m1/s1
• InChIKey: DJOPTLHPFLQLGQ-AFESJLNVSA-N
• XLogP: 6.78
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.96
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide (CID 6702248) is N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide.

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

The canonical SMILES for N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide is CC(=O)Nc1ccc(SC[C@H]2C[C@@H](c3ccc(CO)cc3)O[C@@H](c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)O2)cc1.

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

The InChIKey is DJOPTLHPFLQLGQ-AFESJLNVSA-N. The full InChI is InChI=1S/C28H27Cl3N2O5S/c1-17(35)32-21-9-11-24(12-10-21)39-16-23-14-25(19-7-5-18(15-34)6-8-19)38-26(37-23)20-3-2-4-22(13-20)33-27(36)28(29,30)31/h2-13,23,25-26,34H,14-16H2,1H3,(H,32,35)(H,33,36)/t23-,25+,26+/m1/s1.

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

N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide has a molecular weight of 609.96 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R,6S)-4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-2,2,2-trichloroacetamide is sourced from PubChem (CID 6702248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).