[3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C25H25FN4O7S2 — CID 137014519

IUPAC[3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(CS(N)(=O)=O)ccc4N3)=C(O)C3C4CCC(O4)C32)ccc1F
InChIInChI=1S/C25H25FN4O7S2/c1-12-8-13(2-4-15(12)26)10-30-22-18-7-6-17(37-18)20(22)23(31)21(25(30)32)24-28-16-5-3-14(11-38(27,33)34)9-19(16)39(35,36)29-24/h2-5,8-9,17-18,20,22,31H,6-7,10-11H2,1H3,(H,28,29)(H2,27,33,34)
InChIKeyBUONDJGBLUDKNB-UHFFFAOYSA-N
MW576.63 g/mol
LogP1.84
Rot. Bonds5

About [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

[3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 137014519) has the molecular formula C25H25FN4O7S2 and a molecular weight of 576.63 g/mol. Its IUPAC name is [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 Name[3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID137014519
Molecular FormulaC25H25FN4O7S2
Molecular Weight576.63 g/mol
Exact Mass576.11
IUPAC Name[3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(CS(N)(=O)=O)ccc4N3)=C(O)C3C4CCC(O4)C32)ccc1F
InChIInChI=1S/C25H25FN4O7S2/c1-12-8-13(2-4-15(12)26)10-30-22-18-7-6-17(37-18)20(22)23(31)21(25(30)32)24-28-16-5-3-14(11-38(27,33)34)9-19(16)39(35,36)29-24/h2-5,8-9,17-18,20,22,31H,6-7,10-11H2,1H3,(H,28,29)(H2,27,33,34)
InChIKeyBUONDJGBLUDKNB-UHFFFAOYSA-N
XLogP1.84
TPSA168.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.63
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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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Related Compounds

N-[3-[(1S,2S,7R,8S)-3-[(4-fluoro-3-methylphenyl)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]-N-methylmethanesulfonamide
CID 135959779
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
N-[3-[(2S,7R)-3-[(4-fluoro-3-methoxyphenyl)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 135887204
N-[3-[(2R,7S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.2.02,7.09,11]tridec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135959814
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
N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-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 135959832
N-[3-[(1S,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6,9-dihydroxy-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 152862083
potassium (1R,8S)-3-[(4-fluorophenyl)methyl]-5-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-6-olate
CID 158833175
N-[3-[(2S,7R)-6-hydroxy-4-oxo-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135976527
N-[3-[(4aR,7aS)-1-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955913
N-[3-[(2S,7R)-6-hydroxy-3-[(3-methoxyphenyl)methyl]-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 135887195
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955970

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 137014519) is [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4cc(CS(N)(=O)=O)ccc4N3)=C(O)C3C4CCC(O4)C32)ccc1F.
What is the InChIKey of [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 BUONDJGBLUDKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O7S2/c1-12-8-13(2-4-15(12)26)10-30-22-18-7-6-17(37-18)20(22)23(31)21(25(30)32)24-28-16-5-3-14(11-38(27,33)34)9-19(16)39(35,36)29-24/h2-5,8-9,17-18,20,22,31H,6-7,10-11H2,1H3,(H,28,29)(H2,27,33,34).
What are the key properties of [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
[3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 576.63 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(4-fluoro-3-methylphenyl)methyl]-6-hydroxy-4-oxo-11-oxa-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 137014519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).