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

C26H27FN4O6S2 — CID 136992865

IUPACN-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)C3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H27FN4O6S2/c1-38(34,35)29-18-10-11-19-20(12-18)39(36,37)30-25(28-19)22-24(32)21-15-4-6-16(7-5-15)23(21)31(26(22)33)13-14-2-8-17(27)9-3-14/h2-3,8-12,15-16,21,23,29,32H,4-7,13H2,1H3,(H,28,30)/t15?,16?,21?,23-/m0/s1
InChIKeyFAYJICPKRVLUFI-IPAGUUPQSA-N
MW574.66 g/mol
LogP3.37
Rot. Bonds5

About N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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 136992865) has the molecular formula C26H27FN4O6S2 and a molecular weight of 574.66 g/mol. Its IUPAC name is N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID136992865
Molecular FormulaC26H27FN4O6S2
Molecular Weight574.66 g/mol
Exact Mass574.14
IUPAC NameN-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)C3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H27FN4O6S2/c1-38(34,35)29-18-10-11-19-20(12-18)39(36,37)30-25(28-19)22-24(32)21-15-4-6-16(7-5-15)23(21)31(26(22)33)13-14-2-8-17(27)9-3-14/h2-3,8-12,15-16,21,23,29,32H,4-7,13H2,1H3,(H,28,30)/t15?,16?,21?,23-/m0/s1
InChIKeyFAYJICPKRVLUFI-IPAGUUPQSA-N
XLogP3.37
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 136992865) is N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)C3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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 FAYJICPKRVLUFI-IPAGUUPQSA-N. The full InChI is InChI=1S/C26H27FN4O6S2/c1-38(34,35)29-18-10-11-19-20(12-18)39(36,37)30-25(28-19)22-24(32)21-15-4-6-16(7-5-15)23(21)31(26(22)33)13-14-2-8-17(27)9-3-14/h2-3,8-12,15-16,21,23,29,32H,4-7,13H2,1H3,(H,28,30)/t15?,16?,21?,23-/m0/s1.
What are the key properties of N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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 574.66 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-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 136992865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).