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

C24H26N4O6S3 — CID 135887233

About 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

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 (PubChem CID 135887233) has the molecular formula C24H26N4O6S3 and a molecular weight of 562.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135887233
• Molecular Formula: C24H26N4O6S3
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.10
• IUPAC Name: 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
• SMILES: CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccs3)C1=O)N2
• InChI: InChI=1S/C24H26N4O6S3/c1-36(31,32)26-15-8-9-17-18(11-15)37(33,34)27-23(25-17)20-22(29)19-13-4-6-14(7-5-13)21(19)28(24(20)30)12-16-3-2-10-35-16/h2-3,8-11,13-14,19,21,26,29H,4-7,12H2,1H3,(H,25,27)/t13?,14?,19-,21+/m1/s1
• InChIKey: CALQRYHVGBSXJK-NPWGZZIZSA-N
• XLogP: 3.29
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(C1=C(O)[C@@H]3C4CCC(CC4)[C@@H]3N(Cc3cccs3)C1=O)N2.

What is the InChIKey of 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?

The InChIKey is CALQRYHVGBSXJK-NPWGZZIZSA-N. The full InChI is InChI=1S/C24H26N4O6S3/c1-36(31,32)26-15-8-9-17-18(11-15)37(33,34)27-23(25-17)20-22(29)19-13-4-6-14(7-5-13)21(19)28(24(20)30)12-16-3-2-10-35-16/h2-3,8-11,13-14,19,21,26,29H,4-7,12H2,1H3,(H,25,27)/t13?,14?,19-,21+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 562.70 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135887233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).