2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide

C27H30ClFN2O6S2 — CID 43896531

About 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 43896531) has the molecular formula C27H30ClFN2O6S2 and a molecular weight of 597.13 g/mol. Its IUPAC name is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
• PubChem CID: 43896531
• Molecular Formula: C27H30ClFN2O6S2
• Molecular Weight: 597.13 g/mol
• Exact Mass: 596.12
• IUPAC Name: 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2F)c2cc(Cl)ccc2OC)cc1OC
• InChI: InChI=1S/C27H30ClFN2O6S2/c1-35-24-11-9-20(28)15-23(24)31(39(33,34)21-10-12-25(36-2)26(16-21)37-3)17-27(32)30-13-6-14-38-18-19-7-4-5-8-22(19)29/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H,30,32)
• InChIKey: UNDWQHHYDLQABV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.13
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?

The IUPAC name of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 43896531) is 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide.

What is the SMILES notation for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?

The canonical SMILES for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2F)c2cc(Cl)ccc2OC)cc1OC.

What is the InChIKey of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?

The InChIKey is UNDWQHHYDLQABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN2O6S2/c1-35-24-11-9-20(28)15-23(24)31(39(33,34)21-10-12-25(36-2)26(16-21)37-3)17-27(32)30-13-6-14-38-18-19-7-4-5-8-22(19)29/h4-5,7-12,15-16H,6,13-14,17-18H2,1-3H3,(H,30,32).

What are the key properties of 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide?

2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 597.13 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 43896531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).