N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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

C24H32N4O6S2 — CID 135976520

IUPACN-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21
InChIInChI=1S/C24H32N4O6S2/c1-13(2)10-11-28-21-15-6-4-14(5-7-15)19(21)22(29)20(24(28)30)23-25-17-9-8-16(26-35(3,31)32)12-18(17)36(33,34)27-23/h8-9,12-15,19,21,26,29H,4-7,10-11H2,1-3H3,(H,25,27)/t14?,15?,19-,21+/m1/s1
InChIKeyHRDGQOZZSBFFNJ-SUNZTYGSSA-N
MW536.68 g/mol
LogP3.08
Rot. Bonds6

About N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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)-6-hydroxy-3-(3-methylbutyl)-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 135976520) has the molecular formula C24H32N4O6S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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)-6-hydroxy-3-(3-methylbutyl)-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 CID135976520
Molecular FormulaC24H32N4O6S2
Molecular Weight536.68 g/mol
Exact Mass536.18
IUPAC NameN-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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
SMILESCC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21
InChIInChI=1S/C24H32N4O6S2/c1-13(2)10-11-28-21-15-6-4-14(5-7-15)19(21)22(29)20(24(28)30)23-25-17-9-8-16(26-35(3,31)32)12-18(17)36(33,34)27-23/h8-9,12-15,19,21,26,29H,4-7,10-11H2,1-3H3,(H,25,27)/t14?,15?,19-,21+/m1/s1
InChIKeyHRDGQOZZSBFFNJ-SUNZTYGSSA-N
XLogP3.08
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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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Launch Full Analysis

Related Compounds

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-[(2-bromophenyl)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 135887203
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-[(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-[(2S,7R)-3-[(2-chloro-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 135887196
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-[(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-[(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
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-[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 N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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)-6-hydroxy-3-(3-methylbutyl)-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 135976520) is N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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)-6-hydroxy-3-(3-methylbutyl)-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)-6-hydroxy-3-(3-methylbutyl)-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 CC(C)CCN1C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)[C@@H]2C3CCC(CC3)[C@@H]21.
What is the InChIKey of N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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 HRDGQOZZSBFFNJ-SUNZTYGSSA-N. The full InChI is InChI=1S/C24H32N4O6S2/c1-13(2)10-11-28-21-15-6-4-14(5-7-15)19(21)22(29)20(24(28)30)23-25-17-9-8-16(26-35(3,31)32)12-18(17)36(33,34)27-23/h8-9,12-15,19,21,26,29H,4-7,10-11H2,1-3H3,(H,25,27)/t14?,15?,19-,21+/m1/s1.
What are the key properties of N-[3-[(2S,7R)-6-hydroxy-3-(3-methylbutyl)-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)-6-hydroxy-3-(3-methylbutyl)-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 536.68 g/mol, XLogP of 3.08, 6 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-3-(3-methylbutyl)-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 135976520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).