2-[2-[(9S)-14-(4-nitrophenyl)-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

C33H27N5O9S3 — CID 78580988

About 2-[2-[(9S)-14-(4-nitrophenyl)-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-[2-[(9S)-14-(4-nitrophenyl)-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 78580988) has the molecular formula C33H27N5O9S3 and a molecular weight of 733.81 g/mol. Its IUPAC name is 2-[2-[(9S)-14-(4-nitrophenyl)-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-[2-[(9S)-14-(4-nitrophenyl)-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: 78580988
• Molecular Formula: C33H27N5O9S3
• Molecular Weight: 733.81 g/mol
• Exact Mass: 733.10
• IUPAC Name: 2-[2-[(9S)-14-(4-nitrophenyl)-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: NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)cc1
• InChI: InChI=1S/C33H27N5O9S3/c34-50(45,46)18-11-5-15(6-12-18)35-23(39)14-47-22-4-2-1-3-19(22)24-25-20-13-21(28(25)48-30-29(24)49-33(42)36-30)27-26(20)31(40)37(32(27)41)16-7-9-17(10-8-16)38(43)44/h1-12,20-21,24-28H,13-14H2,(H,35,39)(H,36,42)(H2,34,45,46)
• InChIKey: VKVODRURKYMHFX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 211.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.81
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9S)-14-(4-nitrophenyl)-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-[2-[(9S)-14-(4-nitrophenyl)-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 78580988) is 2-[2-[(9S)-14-(4-nitrophenyl)-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-[2-[(9S)-14-(4-nitrophenyl)-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-[2-[(9S)-14-(4-nitrophenyl)-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 NS(=O)(=O)c1ccc(NC(=O)COc2ccccc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)C45)C23)cc1.

What is the InChIKey of 2-[2-[(9S)-14-(4-nitrophenyl)-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 VKVODRURKYMHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O9S3/c34-50(45,46)18-11-5-15(6-12-18)35-23(39)14-47-22-4-2-1-3-19(22)24-25-20-13-21(28(25)48-30-29(24)49-33(42)36-30)27-26(20)31(40)37(32(27)41)16-7-9-17(10-8-16)38(43)44/h1-12,20-21,24-28H,13-14H2,(H,35,39)(H,36,42)(H2,34,45,46).

What are the key properties of 2-[2-[(9S)-14-(4-nitrophenyl)-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-[2-[(9S)-14-(4-nitrophenyl)-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 733.81 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(9S)-14-(4-nitrophenyl)-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 78580988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).