N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C26H27FN4O7S2 — CID 135976542

IUPACN-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCOc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1F
InChIInChI=1S/C26H27FN4O7S2/c1-38-19-9-13(3-7-17(19)27)12-31-23-15-5-4-14(10-15)21(23)24(32)22(26(31)33)25-28-18-8-6-16(29-39(2,34)35)11-20(18)40(36,37)30-25/h3,6-9,11,14-15,21,23,29,32H,4-5,10,12H2,1-2H3,(H,28,30)/t14-,15+,21-,23+/m1/s1
InChIKeyMWXLRRALVCATBT-DENVIXNGSA-N
MW590.66 g/mol
LogP2.99
Rot. Bonds6

About N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135976542) has the molecular formula C26H27FN4O7S2 and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID135976542
Molecular FormulaC26H27FN4O7S2
Molecular Weight590.66 g/mol
Exact Mass590.13
IUPAC NameN-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCOc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1F
InChIInChI=1S/C26H27FN4O7S2/c1-38-19-9-13(3-7-17(19)27)12-31-23-15-5-4-14(10-15)21(23)24(32)22(26(31)33)25-28-18-8-6-16(29-39(2,34)35)11-20(18)40(36,37)30-25/h3,6-9,11,14-15,21,23,29,32H,4-5,10,12H2,1-2H3,(H,28,30)/t14-,15+,21-,23+/m1/s1
InChIKeyMWXLRRALVCATBT-DENVIXNGSA-N
XLogP2.99
TPSA154.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.66
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-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-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135976542) is N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is COc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]32)ccc1F.
What is the InChIKey of N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is MWXLRRALVCATBT-DENVIXNGSA-N. The full InChI is InChI=1S/C26H27FN4O7S2/c1-38-19-9-13(3-7-17(19)27)12-31-23-15-5-4-14(10-15)21(23)24(32)22(26(31)33)25-28-18-8-6-16(29-39(2,34)35)11-20(18)40(36,37)30-25/h3,6-9,11,14-15,21,23,29,32H,4-5,10,12H2,1-2H3,(H,28,30)/t14-,15+,21-,23+/m1/s1.
What are the key properties of N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 590.66 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,2S,7R,8R)-3-[(4-fluoro-3-methoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135976542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).