2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

C26H31N3O7S2 — CID 100797142

About 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide

2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (PubChem CID 100797142) has the molecular formula C26H31N3O7S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
• PubChem CID: 100797142
• Molecular Formula: C26H31N3O7S2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
• SMILES: COc1cccc(N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1
• InChI: InChI=1S/C26H31N3O7S2/c1-19-8-11-23(12-9-19)37(31,32)28-15-14-27-26(30)18-29(21-6-5-7-22(17-21)35-3)38(33,34)25-16-20(2)10-13-24(25)36-4/h5-13,16-17,28H,14-15,18H2,1-4H3,(H,27,30)
• InChIKey: RXTAGPZEYPPDNO-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
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 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?

The IUPAC name of 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide (CID 100797142) is 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide.

What is the SMILES notation for 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?

The canonical SMILES for 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is COc1cccc(N(CC(=O)NCCNS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1.

What is the InChIKey of 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?

The InChIKey is RXTAGPZEYPPDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S2/c1-19-8-11-23(12-9-19)37(31,32)28-15-14-27-26(30)18-29(21-6-5-7-22(17-21)35-3)38(33,34)25-16-20(2)10-13-24(25)36-4/h5-13,16-17,28H,14-15,18H2,1-4H3,(H,27,30).

What are the key properties of 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide?

2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide has a molecular weight of 561.68 g/mol, XLogP of 2.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-N-(2-methoxy-5-methylphenyl)sulfonylanilino)-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 100797142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).