N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H25FN4O6S2 — CID 135887218

IUPACN-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]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)C3C4CC(C5CC54)C3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H25FN4O6S2/c1-38(34,35)29-14-6-7-19-20(8-14)39(36,37)30-25(28-19)22-24(32)21-17-10-18(16-9-15(16)17)23(21)31(26(22)33)11-12-2-4-13(27)5-3-12/h2-8,15-18,21,23,29,32H,9-11H2,1H3,(H,28,30)
InChIKeyPDMWLEFKPJLLAV-UHFFFAOYSA-N
MW572.64 g/mol
LogP2.84
Rot. Bonds5

About N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135887218) has the molecular formula C26H25FN4O6S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID135887218
Molecular FormulaC26H25FN4O6S2
Molecular Weight572.64 g/mol
Exact Mass572.12
IUPAC NameN-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]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)C3C4CC(C5CC54)C3N(Cc3ccc(F)cc3)C1=O)N2
InChIInChI=1S/C26H25FN4O6S2/c1-38(34,35)29-14-6-7-19-20(8-14)39(36,37)30-25(28-19)22-24(32)21-17-10-18(16-9-15(16)17)23(21)31(26(22)33)11-12-2-4-13(27)5-3-12/h2-8,15-18,21,23,29,32H,9-11H2,1H3,(H,28,30)
InChIKeyPDMWLEFKPJLLAV-UHFFFAOYSA-N
XLogP2.84
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]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-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135887218) is N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]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)C3C4CC(C5CC54)C3N(Cc3ccc(F)cc3)C1=O)N2.
What is the InChIKey of N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is PDMWLEFKPJLLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O6S2/c1-38(34,35)29-14-6-7-19-20(8-14)39(36,37)30-25(28-19)22-24(32)21-17-10-18(16-9-15(16)17)23(21)31(26(22)33)11-12-2-4-13(27)5-3-12/h2-8,15-18,21,23,29,32H,9-11H2,1H3,(H,28,30).
What are the key properties of N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 572.64 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135887218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).