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

C27H25N5O6S3 — CID 18861805

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

N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide (PubChem CID 18861805) has the molecular formula C27H25N5O6S3 and a molecular weight of 611.73 g/mol. Its IUPAC name is N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide.

Molecular Properties

• Compound Name: N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide
• PubChem CID: 18861805
• Molecular Formula: C27H25N5O6S3
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.10
• IUPAC Name: N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide
• SMILES: CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C27H25N5O6S3/c1-11(23(33)30-13-4-6-14(7-5-13)41(28,37)38)32-25(34)19-15-9-16(20(19)26(32)35)21-18(15)17(12-3-2-8-29-10-12)22-24(39-21)31-27(36)40-22/h2-8,10-11,15-21H,9H2,1H3,(H,30,33)(H,31,36)(H2,28,37,38)
• InChIKey: PAGJPWHBLRCOEW-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 172.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	1.98
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 N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide?

The IUPAC name of N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide (CID 18861805) is N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide.

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

The canonical SMILES for N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide is CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)C2C3CC(C2C1=O)C1C(c2cccnc2)c2sc(=O)[nH]c2SC31.

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

The InChIKey is PAGJPWHBLRCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O6S3/c1-11(23(33)30-13-4-6-14(7-5-13)41(28,37)38)32-25(34)19-15-9-16(20(19)26(32)35)21-18(15)17(12-3-2-8-29-10-12)22-24(39-21)31-27(36)40-22/h2-8,10-11,15-21H,9H2,1H3,(H,30,33)(H,31,36)(H2,28,37,38).

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

N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide has a molecular weight of 611.73 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-sulfamoylphenyl)-2-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)propanamide is sourced from PubChem (CID 18861805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).