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

C26H27BrN4O6S2 — CID 135887203

IUPACN-[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
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3Br)C1=O)N2
InChIInChI=1S/C26H27BrN4O6S2/c1-38(34,35)29-17-10-11-19-20(12-17)39(36,37)30-25(28-19)22-24(32)21-14-6-8-15(9-7-14)23(21)31(26(22)33)13-16-4-2-3-5-18(16)27/h2-5,10-12,14-15,21,23,29,32H,6-9,13H2,1H3,(H,28,30)/t14?,15?,21-,23+/m1/s1
InChIKeyKLNQZJJPBPAWDQ-KBEHYWLWSA-N
MW635.56 g/mol
LogP3.99
Rot. Bonds5

About 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

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 (PubChem CID 135887203) has the molecular formula C26H27BrN4O6S2 and a molecular weight of 635.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID135887203
Molecular FormulaC26H27BrN4O6S2
Molecular Weight635.56 g/mol
Exact Mass634.06
IUPAC NameN-[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
SMILESCS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3Br)C1=O)N2
InChIInChI=1S/C26H27BrN4O6S2/c1-38(34,35)29-17-10-11-19-20(12-17)39(36,37)30-25(28-19)22-24(32)21-14-6-8-15(9-7-14)23(21)31(26(22)33)13-16-4-2-3-5-18(16)27/h2-5,10-12,14-15,21,23,29,32H,6-9,13H2,1H3,(H,28,30)/t14?,15?,21-,23+/m1/s1
InChIKeyKLNQZJJPBPAWDQ-KBEHYWLWSA-N
XLogP3.99
TPSA145.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.56
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3ccccc3Br)C1=O)N2.
What is the InChIKey of 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?
The InChIKey is KLNQZJJPBPAWDQ-KBEHYWLWSA-N. The full InChI is InChI=1S/C26H27BrN4O6S2/c1-38(34,35)29-17-10-11-19-20(12-17)39(36,37)30-25(28-19)22-24(32)21-14-6-8-15(9-7-14)23(21)31(26(22)33)13-16-4-2-3-5-18(16)27/h2-5,10-12,14-15,21,23,29,32H,6-9,13H2,1H3,(H,28,30)/t14?,15?,21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 635.56 g/mol, XLogP of 3.99, 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-[(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 is sourced from PubChem (CID 135887203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).