2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

C27H31N3O9S2 — CID 43892575

About 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 43892575) has the molecular formula C27H31N3O9S2 and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
• PubChem CID: 43892575
• Molecular Formula: C27H31N3O9S2
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.15
• IUPAC Name: 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
• SMILES: COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C27H31N3O9S2/c1-36-20-9-11-26(38-3)24(17-20)30(41(34,35)21-7-5-4-6-8-21)19-27(31)28-23-18-22(10-12-25(23)37-2)40(32,33)29-13-15-39-16-14-29/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31)
• InChIKey: HZYCMRJIXQUOBN-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 43892575) is 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(OC)c(N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

The InChIKey is HZYCMRJIXQUOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O9S2/c1-36-20-9-11-26(38-3)24(17-20)30(41(34,35)21-7-5-4-6-8-21)19-27(31)28-23-18-22(10-12-25(23)37-2)40(32,33)29-13-15-39-16-14-29/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31).

What are the key properties of 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 605.69 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43892575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).