2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C25H27Cl2FN2O4S2 — CID 3691300

About 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3691300) has the molecular formula C25H27Cl2FN2O4S2 and a molecular weight of 573.54 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3691300
• Molecular Formula: C25H27Cl2FN2O4S2
• Molecular Weight: 573.54 g/mol
• Exact Mass: 572.08
• IUPAC Name: 2-[(2,5-dichlorophenyl)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)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C25H27Cl2FN2O4S2/c1-18-10-13-35-23(18)16-29(15-19-4-7-21(28)8-5-19)25(31)17-30(11-3-12-34-2)36(32,33)24-14-20(26)6-9-22(24)27/h4-10,13-14H,3,11-12,15-17H2,1-2H3
• InChIKey: ASGGZDXWIHOTHS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	5.76
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-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3691300) is 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(2,5-dichlorophenyl)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)c1cc(Cl)ccc1Cl.

What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is ASGGZDXWIHOTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN2O4S2/c1-18-10-13-35-23(18)16-29(15-19-4-7-21(28)8-5-19)25(31)17-30(11-3-12-34-2)36(32,33)24-14-20(26)6-9-22(24)27/h4-10,13-14H,3,11-12,15-17H2,1-2H3.

What are the key properties of 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 573.54 g/mol, XLogP of 5.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3691300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).