N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

C27H28ClF3N2O5S2 — CID 43901241

About N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (PubChem CID 43901241) has the molecular formula C27H28ClF3N2O5S2 and a molecular weight of 617.11 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

• Compound Name: N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
• PubChem CID: 43901241
• Molecular Formula: C27H28ClF3N2O5S2
• Molecular Weight: 617.11 g/mol
• Exact Mass: 616.11
• IUPAC Name: N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(Cl)c2)c2cccc(C(F)(F)F)c2)cc1OC
• InChI: InChI=1S/C27H28ClF3N2O5S2/c1-37-24-11-10-23(16-25(24)38-2)40(35,36)33(22-9-4-7-20(15-22)27(29,30)31)17-26(34)32-12-5-13-39-18-19-6-3-8-21(28)14-19/h3-4,6-11,14-16H,5,12-13,17-18H2,1-2H3,(H,32,34)
• InChIKey: BOEXDJKXGNBNAK-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.11
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?

The IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide (CID 43901241) is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide.

What is the SMILES notation for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?

The canonical SMILES for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2cccc(Cl)c2)c2cccc(C(F)(F)F)c2)cc1OC.

What is the InChIKey of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?

The InChIKey is BOEXDJKXGNBNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O5S2/c1-37-24-11-10-23(16-25(24)38-2)40(35,36)33(22-9-4-7-20(15-22)27(29,30)31)17-26(34)32-12-5-13-39-18-19-6-3-8-21(28)14-19/h3-4,6-11,14-16H,5,12-13,17-18H2,1-2H3,(H,32,34).

What are the key properties of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide?

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide has a molecular weight of 617.11 g/mol, XLogP of 6.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 43901241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).