2-[(1S,10S)-9,15-dioxo-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)acetamide

About 2-[(1S,10S)-9,15-dioxo-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)acetamide

2-[(1S,10S)-9,15-dioxo-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)acetamide (PubChem CID 27317358) has the molecular formula C21H17N3O6S3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[(1S,10S)-9,15-dioxo-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)acetamide.

Molecular Properties

Compound Name	2-[(1S,10S)-9,15-dioxo-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)acetamide
PubChem CID	27317358
Molecular Formula	C21H17N3O6S3
Molecular Weight	503.58 g/mol
Exact Mass	503.03
IUPAC Name	2-[(1S,10S)-9,15-dioxo-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)acetamide
SMILES	NS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2c4ccccc4OC(=O)[C@H]2CS3)cc1
InChI	InChI=1S/C21H17N3O6S3/c22-33(28,29)12-7-5-11(6-8-12)23-16(25)9-24-19-18(32-21(24)27)17-13-3-1-2-4-15(13)30-20(26)14(17)10-31-19/h1-8,14,17H,9-10H2,(H,23,25)(H2,22,28,29)/t14-,17+/m0/s1
InChIKey	CHKVPCYBFAIFEC-WMLDXEAASA-N
XLogP	1.97
TPSA	137.56 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,10S)-9,15-dioxo-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)acetamide?

The IUPAC name of 2-[(1S,10S)-9,15-dioxo-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)acetamide (CID 27317358) is 2-[(1S,10S)-9,15-dioxo-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)acetamide.

What is the SMILES notation for 2-[(1S,10S)-9,15-dioxo-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)acetamide?

The canonical SMILES for 2-[(1S,10S)-9,15-dioxo-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)acetamide is NS(=O)(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2c4ccccc4OC(=O)[C@H]2CS3)cc1.

What is the InChIKey of 2-[(1S,10S)-9,15-dioxo-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)acetamide?

The InChIKey is CHKVPCYBFAIFEC-WMLDXEAASA-N. The full InChI is InChI=1S/C21H17N3O6S3/c22-33(28,29)12-7-5-11(6-8-12)23-16(25)9-24-19-18(32-21(24)27)17-13-3-1-2-4-15(13)30-20(26)14(17)10-31-19/h1-8,14,17H,9-10H2,(H,23,25)(H2,22,28,29)/t14-,17+/m0/s1.

What are the key properties of 2-[(1S,10S)-9,15-dioxo-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)acetamide?

2-[(1S,10S)-9,15-dioxo-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)acetamide has a molecular weight of 503.58 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,10S)-9,15-dioxo-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)acetamide is sourced from PubChem (CID 27317358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).