N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide

C27H29N3O5S2 — CID 67714139

About N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 67714139) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
• PubChem CID: 67714139
• Molecular Formula: C27H29N3O5S2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.15
• IUPAC Name: N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
• SMILES: CCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc2nsnc12
• InChI: InChI=1S/C27H29N3O5S2/c1-2-11-21(24-26(31)19-14-8-3-4-9-16-22(19)35-27(24)32)30(18-12-6-5-7-13-18)37(33,34)23-17-10-15-20-25(23)29-36-28-20/h5-7,10,12-13,15,17,21,31H,2-4,8-9,11,14,16H2,1H3
• InChIKey: SZFUJWPYWPMWMY-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 113.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?

The IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide (CID 67714139) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide.

What is the SMILES notation for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?

The canonical SMILES for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is CCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc2nsnc12.

What is the InChIKey of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?

The InChIKey is SZFUJWPYWPMWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-2-11-21(24-26(31)19-14-8-3-4-9-16-22(19)35-27(24)32)30(18-12-6-5-7-13-18)37(33,34)23-17-10-15-20-25(23)29-36-28-20/h5-7,10,12-13,15,17,21,31H,2-4,8-9,11,14,16H2,1H3.

What are the key properties of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide?

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 539.68 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 67714139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).