2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide

C25H27N3O7S — CID 43885581

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 43885581) has the molecular formula C25H27N3O7S and a molecular weight of 513.57 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
• PubChem CID: 43885581
• Molecular Formula: C25H27N3O7S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
• SMILES: COc1ccc(C(C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H27N3O7S/c1-17-5-14-23(15-24(17)28(30)31)36(32,33)27(20-8-12-22(35-4)13-9-20)16-25(29)26-18(2)19-6-10-21(34-3)11-7-19/h5-15,18H,16H2,1-4H3,(H,26,29)
• InChIKey: XEJILJSACBCELN-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide (CID 43885581) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide is COc1ccc(C(C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?

The InChIKey is XEJILJSACBCELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O7S/c1-17-5-14-23(15-24(17)28(30)31)36(32,33)27(20-8-12-22(35-4)13-9-20)16-25(29)26-18(2)19-6-10-21(34-3)11-7-19/h5-15,18H,16H2,1-4H3,(H,26,29).

What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide?

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 513.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 43885581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).