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

C27H27F3N4O6S2 — CID 135976527

IUPACN-[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
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(C(F)(F)F)c3)C1=O)N2
InChIInChI=1S/C27H27F3N4O6S2/c1-41(37,38)32-18-9-10-19-20(12-18)42(39,40)33-25(31-19)22-24(35)21-15-5-7-16(8-6-15)23(21)34(26(22)36)13-14-3-2-4-17(11-14)27(28,29)30/h2-4,9-12,15-16,21,23,32,35H,5-8,13H2,1H3,(H,31,33)/t15?,16?,21-,23+/m1/s1
InChIKeyNYSVUWPBTLZNHA-PXQYLUNASA-N
MW624.66 g/mol
LogP4.25
Rot. Bonds5

About 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

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 (PubChem CID 135976527) has the molecular formula C27H27F3N4O6S2 and a molecular weight of 624.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135976527
Molecular FormulaC27H27F3N4O6S2
Molecular Weight624.66 g/mol
Exact Mass624.13
IUPAC NameN-[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
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(C(F)(F)F)c3)C1=O)N2
InChIInChI=1S/C27H27F3N4O6S2/c1-41(37,38)32-18-9-10-19-20(12-18)42(39,40)33-25(31-19)22-24(35)21-15-5-7-16(8-6-15)23(21)34(26(22)36)13-14-3-2-4-17(11-14)27(28,29)30/h2-4,9-12,15-16,21,23,32,35H,5-8,13H2,1H3,(H,31,33)/t15?,16?,21-,23+/m1/s1
InChIKeyNYSVUWPBTLZNHA-PXQYLUNASA-N
XLogP4.25
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.66
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[(2S,7R)-6-hydroxy-4-oxo-3-(thiophen-2-ylmethyl)-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135887233
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
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-(3-benzyl-4,6-dioxo-3-azatricyclo[6.2.2.02,7]dodecan-5-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91291443
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-[(4aR,7aS)-1-[(5-fluoro-2-pyridinyl)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 137194573
N-[3-[3-[(2-methylphenyl)methyl]-4,6-dioxo-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 91399886
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90794313
3-benzyl-6-hydroxy-5-[7-(2-methylsulfonylethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-azatricyclo[6.2.1.02,7]undec-5-en-4-one
CID 161414563
N-[3-[(2S,7R)-3-[(4-fluorophenyl)methyl]-4,6-dioxo-3-azatetracyclo[6.3.2.02,7.09,11]tridecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90823057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccc(C(F)(F)F)c3)C1=O)N2.
What is the InChIKey of 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?
The InChIKey is NYSVUWPBTLZNHA-PXQYLUNASA-N. The full InChI is InChI=1S/C27H27F3N4O6S2/c1-41(37,38)32-18-9-10-19-20(12-18)42(39,40)33-25(31-19)22-24(35)21-15-5-7-16(8-6-15)23(21)34(26(22)36)13-14-3-2-4-17(11-14)27(28,29)30/h2-4,9-12,15-16,21,23,32,35H,5-8,13H2,1H3,(H,31,33)/t15?,16?,21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 624.66 g/mol, XLogP of 4.25, 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)-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 is sourced from PubChem (CID 135976527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).