2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide

C28H26N4O7S3 — CID 16557901

About 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide

2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 16557901) has the molecular formula C28H26N4O7S3 and a molecular weight of 626.74 g/mol. Its IUPAC name is 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 16557901
• Molecular Formula: C28H26N4O7S3
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.10
• IUPAC Name: 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)Nc6ccc(S(N)(=O)=O)cc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C28H26N4O7S3/c1-39-14-6-2-12(3-7-14)19-20-16-10-17(23(20)40-25-24(19)41-28(36)31-25)22-21(16)26(34)32(27(22)35)11-18(33)30-13-4-8-15(9-5-13)42(29,37)38/h2-9,16-17,19-23H,10-11H2,1H3,(H,30,33)(H,31,36)(H2,29,37,38)
• InChIKey: UGOMIOZCDHSHGO-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 168.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide (CID 16557901) is 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide.

What is the SMILES notation for 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide?

The canonical SMILES for 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide is COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)Nc6ccc(S(N)(=O)=O)cc6)C(=O)C45)C23)cc1.

What is the InChIKey of 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide?

The InChIKey is UGOMIOZCDHSHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7S3/c1-39-14-6-2-12(3-7-14)19-20-16-10-17(23(20)40-25-24(19)41-28(36)31-25)22-21(16)26(34)32(27(22)35)11-18(33)30-13-4-8-15(9-5-13)42(29,37)38/h2-9,16-17,19-23H,10-11H2,1H3,(H,30,33)(H,31,36)(H2,29,37,38).

What are the key properties of 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide?

2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 626.74 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 16557901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).