N-[3-[(2S,7R)-3-benzyl-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

C26H28N4O6S2 — CID 135887217

IUPACN-[3-[(2S,7R)-3-benzyl-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)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3)C1=O)N2
InChIInChI=1S/C26H28N4O6S2/c1-37(33,34)28-18-11-12-19-20(13-18)38(35,36)29-25(27-19)22-24(31)21-16-7-9-17(10-8-16)23(21)30(26(22)32)14-15-5-3-2-4-6-15/h2-6,11-13,16-17,21,23,28,31H,7-10,14H2,1H3,(H,27,29)/t16?,17?,21-,23+/m1/s1
InChIKeyQWZBWNVJMCEMGE-YBWWRTOPSA-N
MW556.67 g/mol
LogP3.23
Rot. Bonds5

About N-[3-[(2S,7R)-3-benzyl-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,7R)-3-benzyl-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 135887217) has the molecular formula C26H28N4O6S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is N-[3-[(2S,7R)-3-benzyl-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,7R)-3-benzyl-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 CID135887217
Molecular FormulaC26H28N4O6S2
Molecular Weight556.67 g/mol
Exact Mass556.15
IUPAC NameN-[3-[(2S,7R)-3-benzyl-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)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3)C1=O)N2
InChIInChI=1S/C26H28N4O6S2/c1-37(33,34)28-18-11-12-19-20(13-18)38(35,36)29-25(27-19)22-24(31)21-16-7-9-17(10-8-16)23(21)30(26(22)32)14-15-5-3-2-4-6-15/h2-6,11-13,16-17,21,23,28,31H,7-10,14H2,1H3,(H,27,29)/t16?,17?,21-,23+/m1/s1
InChIKeyQWZBWNVJMCEMGE-YBWWRTOPSA-N
XLogP3.23
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(2S,7R)-3-benzyl-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,7R)-3-benzyl-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,7R)-3-benzyl-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 135887217) is N-[3-[(2S,7R)-3-benzyl-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,7R)-3-benzyl-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,7R)-3-benzyl-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)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3)C1=O)N2.
What is the InChIKey of N-[3-[(2S,7R)-3-benzyl-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 QWZBWNVJMCEMGE-YBWWRTOPSA-N. The full InChI is InChI=1S/C26H28N4O6S2/c1-37(33,34)28-18-11-12-19-20(13-18)38(35,36)29-25(27-19)22-24(31)21-16-7-9-17(10-8-16)23(21)30(26(22)32)14-15-5-3-2-4-6-15/h2-6,11-13,16-17,21,23,28,31H,7-10,14H2,1H3,(H,27,29)/t16?,17?,21-,23+/m1/s1.
What are the key properties of N-[3-[(2S,7R)-3-benzyl-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,7R)-3-benzyl-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 556.67 g/mol, XLogP of 3.23, 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)-3-benzyl-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 135887217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).