potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate

C26H25FKN3O6S2 — CID 158833175

About potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate

potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate (PubChem CID 158833175) has the molecular formula C26H25FKN3O6S2 and a molecular weight of 597.73 g/mol. Its IUPAC name is potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate.

Molecular Properties

• Compound Name: potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate
• PubChem CID: 158833175
• Molecular Formula: C26H25FKN3O6S2
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.08
• IUPAC Name: potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate
• SMILES: CS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(C1=C([O-])C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2.[K+]
• InChI: InChI=1S/C26H26FN3O6S2.K/c1-37(33,34)13-15-4-9-19-20(10-15)38(35,36)29-25(28-19)22-24(31)21-16-5-6-17(11-16)23(21)30(26(22)32)12-14-2-7-18(27)8-3-14;/h2-4,7-10,16-17,21,23,31H,5-6,11-13H2,1H3,(H,28,29);/q;+1/p-1/t16-,17+,21?,23?;/m0./s1
• InChIKey: IXHNIKJDRXBIJI-VBLWSCKASA-M
• XLogP: -1.04
• TPSA: 136.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate?

The IUPAC name of potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate (CID 158833175) is potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate.

What is the SMILES notation for potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate?

The canonical SMILES for potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate is CS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(C1=C([O-])C3C([C@@H]4CC[C@H]3C4)N(Cc3ccc(F)cc3)C1=O)N2.[K+].

What is the InChIKey of potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate?

The InChIKey is IXHNIKJDRXBIJI-VBLWSCKASA-M. The full InChI is InChI=1S/C26H26FN3O6S2.K/c1-37(33,34)13-15-4-9-19-20(10-15)38(35,36)29-25(28-19)22-24(31)21-16-5-6-17(11-16)23(21)30(26(22)32)12-14-2-7-18(27)8-3-14;/h2-4,7-10,16-17,21,23,31H,5-6,11-13H2,1H3,(H,28,29);/q;+1/p-1/t16-,17+,21?,23?;/m0./s1.

What are the key properties of potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate?

potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate has a molecular weight of 597.73 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate is sourced from PubChem (CID 158833175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).