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

C26H25F3N4O6S2 — CID 135887242

IUPACN-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)N2
InChIInChI=1S/C26H25F3N4O6S2/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/h6-10,12-13,19,23,31,34H,2-5,11H2,1H3,(H,30,32)/t12?,13?,19-,23+/m1/s1
InChIKeyAVYBPUIMOZGJII-IAMDPBMTSA-N
MW610.64 g/mol
LogP3.65
Rot. Bonds5

About N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-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]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135887242) has the molecular formula C26H25F3N4O6S2 and a molecular weight of 610.64 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]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID135887242
Molecular FormulaC26H25F3N4O6S2
Molecular Weight610.64 g/mol
Exact Mass610.12
IUPAC NameN-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)N2
InChIInChI=1S/C26H25F3N4O6S2/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/h6-10,12-13,19,23,31,34H,2-5,11H2,1H3,(H,30,32)/t12?,13?,19-,23+/m1/s1
InChIKeyAVYBPUIMOZGJII-IAMDPBMTSA-N
XLogP3.65
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.64
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]dodec-5-en-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]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135887242) is N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[(2,3,4-trifluorophenyl)methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-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]dodec-5-en-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]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3F)C1=O)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]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is AVYBPUIMOZGJII-IAMDPBMTSA-N. The full InChI is InChI=1S/C26H25F3N4O6S2/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/h6-10,12-13,19,23,31,34H,2-5,11H2,1H3,(H,30,32)/t12?,13?,19-,23+/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]dodec-5-en-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]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 610.64 g/mol, XLogP of 3.65, 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]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135887242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).