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

C28H35N3O8S2 — CID 3274599

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3274599) has the molecular formula C28H35N3O8S2 and a molecular weight of 605.74 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 3274599
• Molecular Formula: C28H35N3O8S2
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.19
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H35N3O8S2/c1-21-13-17-40-27(21)19-29(15-12-22-6-11-25(38-3)26(18-22)39-4)28(32)20-30(14-5-16-37-2)41(35,36)24-9-7-23(8-10-24)31(33)34/h6-11,13,17-18H,5,12,14-16,19-20H2,1-4H3
• InChIKey: AGJJFVJVQSLOPX-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 128.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3274599) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is AGJJFVJVQSLOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O8S2/c1-21-13-17-40-27(21)19-29(15-12-22-6-11-25(38-3)26(18-22)39-4)28(32)20-30(14-5-16-37-2)41(35,36)24-9-7-23(8-10-24)31(33)34/h6-11,13,17-18H,5,12,14-16,19-20H2,1-4H3.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 605.74 g/mol, XLogP of 4.28, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-(4-nitrophenyl)sulfonylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3274599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).