N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide

C₂₈H₂₃Cl₃N₂O₃S₂ — CID 43894578

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 43894578) has the molecular formula C₂₈H₂₃Cl₃N₂O₃S₂ and a molecular weight of 606.00 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 43894578
• Molecular Formula: C₂₈H₂₃Cl₃N₂O₃S₂
• Molecular Weight: 606.00 g/mol
• Exact Mass: 604.02
• IUPAC Name: N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2)cc1
• InChI: InChI=1S/C28H23Cl3N2O3S2/c1-19-6-12-25(13-7-19)38(35,36)33(24-15-22(30)14-23(31)16-24)17-28(34)32-26-4-2-3-5-27(26)37-18-20-8-10-21(29)11-9-20/h2-16H,17-18H2,1H3,(H,32,34)
• InChIKey: WGBBOUXLXJQMGQ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.00
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 43894578) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2)cc1.

What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is WGBBOUXLXJQMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl3N2O3S2/c1-19-6-12-25(13-7-19)38(35,36)33(24-15-22(30)14-23(31)16-24)17-28(34)32-26-4-2-3-5-27(26)37-18-20-8-10-21(29)11-9-20/h2-16H,17-18H2,1H3,(H,32,34).

What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 606.00 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43894578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43894578 — identifiers, structure, computed properties (public domain)

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