2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H28ClFN2O4S2 — CID 3575511

About 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3575511) has the molecular formula C25H28ClFN2O4S2 and a molecular weight of 539.09 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3575511
• Molecular Formula: C25H28ClFN2O4S2
• Molecular Weight: 539.09 g/mol
• Exact Mass: 538.12
• IUPAC Name: 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClFN2O4S2/c1-19-12-15-34-24(19)17-28(16-20-4-8-22(27)9-5-20)25(30)18-29(13-3-14-33-2)35(31,32)23-10-6-21(26)7-11-23/h4-12,15H,3,13-14,16-18H2,1-2H3
• InChIKey: ASYFQWPIADDYTJ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.09
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3575511) is 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is ASYFQWPIADDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O4S2/c1-19-12-15-34-24(19)17-28(16-20-4-8-22(27)9-5-20)25(30)18-29(13-3-14-33-2)35(31,32)23-10-6-21(26)7-11-23/h4-12,15H,3,13-14,16-18H2,1-2H3.

What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 539.09 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).