N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C30H38N2O6S2 — CID 6075805

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 6075805) has the molecular formula C30H38N2O6S2 and a molecular weight of 586.78 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 6075805
• Molecular Formula: C30H38N2O6S2
• Molecular Weight: 586.78 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C30H38N2O6S2/c1-24-14-19-39-29(24)22-31(17-13-26-11-12-27(37-3)28(21-26)38-4)30(33)23-32(16-8-18-36-2)40(34,35)20-15-25-9-6-5-7-10-25/h5-7,9-12,14-15,19-21H,8,13,16-18,22-23H2,1-4H3/b20-15+
• InChIKey: CRBYMHULIJRIIE-HMMYKYKNSA-N
• XLogP: 4.98
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.78
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
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 N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 6075805) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)/C=C/c1ccccc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is CRBYMHULIJRIIE-HMMYKYKNSA-N. The full InChI is InChI=1S/C30H38N2O6S2/c1-24-14-19-39-29(24)22-31(17-13-26-11-12-27(37-3)28(21-26)38-4)30(33)23-32(16-8-18-36-2)40(34,35)20-15-25-9-6-5-7-10-25/h5-7,9-12,14-15,19-21H,8,13,16-18,22-23H2,1-4H3/b20-15+.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 586.78 g/mol, XLogP of 4.98, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(E)-2-phenylethenyl]sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 6075805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).