2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide

C24H24Cl2N2O3S2 — CID 51343696

About 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 51343696) has the molecular formula C24H24Cl2N2O3S2 and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
• PubChem CID: 51343696
• Molecular Formula: C24H24Cl2N2O3S2
• Molecular Weight: 523.51 g/mol
• Exact Mass: 522.06
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide
• SMILES: Cc1c(Cl)cccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H24Cl2N2O3S2/c1-18-22(26)8-5-9-23(18)28(33(30,31)21-6-3-2-4-7-21)16-24(29)27-14-15-32-17-19-10-12-20(25)13-11-19/h2-13H,14-17H2,1H3,(H,27,29)
• InChIKey: MNECIUMEEPSYNU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide (CID 51343696) is 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is Cc1c(Cl)cccc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

The InChIKey is MNECIUMEEPSYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S2/c1-18-22(26)8-5-9-23(18)28(33(30,31)21-6-3-2-4-7-21)16-24(29)27-14-15-32-17-19-10-12-20(25)13-11-19/h2-13H,14-17H2,1H3,(H,27,29).

What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide?

2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 523.51 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 51343696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).