3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide

C22H21N3O5S3 — CID 51859416

About 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide

3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 51859416) has the molecular formula C22H21N3O5S3 and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide
• PubChem CID: 51859416
• Molecular Formula: C22H21N3O5S3
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.06
• IUPAC Name: 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide
• SMILES: NS(=O)(=O)c1ccc(NC(=O)CCn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@@H]2CS3)cc1
• InChI: InChI=1S/C22H21N3O5S3/c23-33(28,29)15-7-5-14(6-8-15)24-18(26)9-10-25-21-20(32-22(25)27)19-13(12-31-21)11-30-17-4-2-1-3-16(17)19/h1-8,13,19H,9-12H2,(H,24,26)(H2,23,28,29)/t13-,19+/m1/s1
• InChIKey: UTVFJEAMEYLSFM-YJYMSZOUSA-N
• XLogP: 2.83
• TPSA: 120.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide?

The IUPAC name of 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide (CID 51859416) is 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide.

What is the SMILES notation for 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide?

The canonical SMILES for 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide is NS(=O)(=O)c1ccc(NC(=O)CCn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@@H]2CS3)cc1.

What is the InChIKey of 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide?

The InChIKey is UTVFJEAMEYLSFM-YJYMSZOUSA-N. The full InChI is InChI=1S/C22H21N3O5S3/c23-33(28,29)15-7-5-14(6-8-15)24-18(26)9-10-25-21-20(32-22(25)27)19-13(12-31-21)11-30-17-4-2-1-3-16(17)19/h1-8,13,19H,9-12H2,(H,24,26)(H2,23,28,29)/t13-,19+/m1/s1.

What are the key properties of 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide?

3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 503.63 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,10R)-15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraen-14-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 51859416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).