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

C34H30N4O7S3 — CID 78578561

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

2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 78578561) has the molecular formula C34H30N4O7S3 and a molecular weight of 702.84 g/mol. Its IUPAC name is 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 78578561
• Molecular Formula: C34H30N4O7S3
• Molecular Weight: 702.84 g/mol
• Exact Mass: 702.13
• IUPAC Name: 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
• SMILES: Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(OCC(=O)Nc5ccc(S(N)(=O)=O)cc5)c3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C34H30N4O7S3/c1-16-5-9-19(10-6-16)38-32(40)27-22-14-23(28(27)33(38)41)29-26(22)25(30-31(46-29)37-34(42)47-30)17-3-2-4-20(13-17)45-15-24(39)36-18-7-11-21(12-8-18)48(35,43)44/h2-13,22-23,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)(H2,35,43,44)
• InChIKey: XIWOURJTXIHZJT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 168.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.84
LogP ≤ 5	4.09
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-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide?

The IUPAC name of 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide (CID 78578561) is 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is Cc1ccc(N2C(=O)C3C4CC(C3C2=O)C2C(c3cccc(OCC(=O)Nc5ccc(S(N)(=O)=O)cc5)c3)c3sc(=O)[nH]c3SC42)cc1.

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

The InChIKey is XIWOURJTXIHZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N4O7S3/c1-16-5-9-19(10-6-16)38-32(40)27-22-14-23(28(27)33(38)41)29-26(22)25(30-31(46-29)37-34(42)47-30)17-3-2-4-20(13-17)45-15-24(39)36-18-7-11-21(12-8-18)48(35,43)44/h2-13,22-23,25-29H,14-15H2,1H3,(H,36,39)(H,37,42)(H2,35,43,44).

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

2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 702.84 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 78578561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).