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

C27H31N3O8S2 — CID 43892907

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

2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 43892907) has the molecular formula C27H31N3O8S2 and a molecular weight of 589.69 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
• PubChem CID: 43892907
• Molecular Formula: C27H31N3O8S2
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.16
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
• SMILES: COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H31N3O8S2/c1-20-9-11-26(37-3)24(17-20)30(40(34,35)21-7-5-4-6-8-21)19-27(31)28-23-18-22(10-12-25(23)36-2)39(32,33)29-13-15-38-16-14-29/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31)
• InChIKey: XREXHQDSHQQNCB-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 43892907) is 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1.

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

The InChIKey is XREXHQDSHQQNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O8S2/c1-20-9-11-26(37-3)24(17-20)30(40(34,35)21-7-5-4-6-8-21)19-27(31)28-23-18-22(10-12-25(23)36-2)39(32,33)29-13-15-38-16-14-29/h4-12,17-18H,13-16,19H2,1-3H3,(H,28,31).

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

2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 589.69 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43892907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).