2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene

C25H30FN5O6S2 — CID 158596275

About 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene

2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene (PubChem CID 158596275) has the molecular formula C25H30FN5O6S2 and a molecular weight of 579.68 g/mol. Its IUPAC name is 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene.

Molecular Properties

• Compound Name: 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene
• PubChem CID: 158596275
• Molecular Formula: C25H30FN5O6S2
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.16
• IUPAC Name: 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene
• SMILES: CCc1ccc(F)cc1.NCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCC3NC1=O)N2
• InChI: InChI=1S/C17H21N5O6S2.C8H9F/c18-6-7-29(25,26)21-9-4-5-12-13(8-9)30(27,28)22-16(19-12)14-15(23)10-2-1-3-11(10)20-17(14)24;1-2-7-3-5-8(9)6-4-7/h4-5,8,10-11,21,23H,1-3,6-7,18H2,(H,19,22)(H,20,24);3-6H,2H2,1H3
• InChIKey: HVBKSMLPBQQWBH-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene?

The IUPAC name of 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene (CID 158596275) is 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene.

What is the SMILES notation for 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene?

The canonical SMILES for 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene is CCc1ccc(F)cc1.NCCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)C3CCCC3NC1=O)N2.

What is the InChIKey of 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene?

The InChIKey is HVBKSMLPBQQWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S2.C8H9F/c18-6-7-29(25,26)21-9-4-5-12-13(8-9)30(27,28)22-16(19-12)14-15(23)10-2-1-3-11(10)20-17(14)24;1-2-7-3-5-8(9)6-4-7/h4-5,8,10-11,21,23H,1-3,6-7,18H2,(H,19,22)(H,20,24);3-6H,2H2,1H3.

What are the key properties of 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene?

2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene has a molecular weight of 579.68 g/mol, XLogP of 2.40, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3-(4-hydroxy-2-oxo-1,4a,5,6,7,7a-hexahydrocyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]ethanesulfonamide;1-ethyl-4-fluorobenzene is sourced from PubChem (CID 158596275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).