N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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

C26H26F2N4O6S2 — CID 135887220

IUPACN-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2
InChIInChI=1S/C26H26F2N4O6S2/c1-39(35,36)30-16-7-9-19-20(11-16)40(37,38)31-25(29-19)22-24(33)21-14-3-5-15(6-4-14)23(21)32(26(22)34)12-13-2-8-17(27)18(28)10-13/h2,7-11,14-15,21,23,30,33H,3-6,12H2,1H3,(H,29,31)/t14?,15?,21-,23+/m1/s1
InChIKeyKQLJKRCXZROZOM-KBEHYWLWSA-N
MW592.65 g/mol
LogP3.51
Rot. Bonds5

About N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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,7R)-3-[(3,4-difluorophenyl)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 135887220) has the molecular formula C26H26F2N4O6S2 and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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,7R)-3-[(3,4-difluorophenyl)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 CID135887220
Molecular FormulaC26H26F2N4O6S2
Molecular Weight592.65 g/mol
Exact Mass592.13
IUPAC NameN-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2
InChIInChI=1S/C26H26F2N4O6S2/c1-39(35,36)30-16-7-9-19-20(11-16)40(37,38)31-25(29-19)22-24(33)21-14-3-5-15(6-4-14)23(21)32(26(22)34)12-13-2-8-17(27)18(28)10-13/h2,7-11,14-15,21,23,30,33H,3-6,12H2,1H3,(H,29,31)/t14?,15?,21-,23+/m1/s1
InChIKeyKQLJKRCXZROZOM-KBEHYWLWSA-N
XLogP3.51
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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,7R)-3-[(3,4-difluorophenyl)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,7R)-3-[(3,4-difluorophenyl)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 135887220) is N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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,7R)-3-[(3,4-difluorophenyl)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,7R)-3-[(3,4-difluorophenyl)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)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccc(F)c(F)c3)C1=O)N2.
What is the InChIKey of N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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 KQLJKRCXZROZOM-KBEHYWLWSA-N. The full InChI is InChI=1S/C26H26F2N4O6S2/c1-39(35,36)30-16-7-9-19-20(11-16)40(37,38)31-25(29-19)22-24(33)21-14-3-5-15(6-4-14)23(21)32(26(22)34)12-13-2-8-17(27)18(28)10-13/h2,7-11,14-15,21,23,30,33H,3-6,12H2,1H3,(H,29,31)/t14?,15?,21-,23+/m1/s1.
What are the key properties of N-[3-[(2S,7R)-3-[(3,4-difluorophenyl)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,7R)-3-[(3,4-difluorophenyl)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 592.65 g/mol, XLogP of 3.51, 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-[(3,4-difluorophenyl)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 135887220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).