N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H27F3N4O6S2 — CID 143974138

About N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 143974138) has the molecular formula C26H27F3N4O6S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• PubChem CID: 143974138
• Molecular Formula: C26H27F3N4O6S2
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.13
• IUPAC Name: N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N(Cc3ccc(F)c(F)c3F)[C@H]3C4CCC(CC4)[C@H]3C1O)N2
• InChI: InChI=1S/C26H27F3N4O6S2/c1-40(36,37)31-15-7-9-17-18(10-15)41(38,39)32-25(30-17)20-24(34)19-12-2-4-13(5-3-12)23(19)33(26(20)35)11-14-6-8-16(27)22(29)21(14)28/h6-10,12-13,19-20,23-24,31,34H,2-5,11H2,1H3,(H,30,32)/t12?,13?,19-,20?,23+,24?/m1/s1
• InChIKey: GERIFHSUSKSTLT-BWOLJOFISA-N
• XLogP: 2.81
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The IUPAC name of N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 143974138) is N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

What is the SMILES notation for N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The canonical SMILES for N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)N(Cc3ccc(F)c(F)c3F)[C@H]3C4CCC(CC4)[C@H]3C1O)N2.

What is the InChIKey of N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

The InChIKey is GERIFHSUSKSTLT-BWOLJOFISA-N. The full InChI is InChI=1S/C26H27F3N4O6S2/c1-40(36,37)31-15-7-9-17-18(10-15)41(38,39)32-25(30-17)20-24(34)19-12-2-4-13(5-3-12)23(19)33(26(20)35)11-14-6-8-16(27)22(29)21(14)28/h6-10,12-13,19-20,23-24,31,34H,2-5,11H2,1H3,(H,30,32)/t12?,13?,19-,20?,23+,24?/m1/s1.

What are the key properties of N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?

N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 612.65 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 143974138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).