2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide

C27H34N2O3S2 — CID 91107850

About 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide

2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide (PubChem CID 91107850) has the molecular formula C27H34N2O3S2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
• PubChem CID: 91107850
• Molecular Formula: C27H34N2O3S2
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.20
• IUPAC Name: 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide
• SMILES: COCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(Cc2sc4ccccc4c2C)CC3)c1
• InChI: InChI=1S/C27H34N2O3S2/c1-20-24-10-3-4-11-25(24)33-26(20)19-29-14-13-27(12-6-9-23(29)18-27)21-7-5-8-22(17-21)28-34(30,31)16-15-32-2/h3-5,7-8,10-11,17,23,28H,6,9,12-16,18-19H2,1-2H3
• InChIKey: ZJGIAPBKSHGFBY-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?

The IUPAC name of 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide (CID 91107850) is 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?

The canonical SMILES for 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide is COCCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(Cc2sc4ccccc4c2C)CC3)c1.

What is the InChIKey of 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?

The InChIKey is ZJGIAPBKSHGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3S2/c1-20-24-10-3-4-11-25(24)33-26(20)19-29-14-13-27(12-6-9-23(29)18-27)21-7-5-8-22(17-21)28-34(30,31)16-15-32-2/h3-5,7-8,10-11,17,23,28H,6,9,12-16,18-19H2,1-2H3.

What are the key properties of 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide?

2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide has a molecular weight of 498.71 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[3-[2-[(3-methyl-1-benzothiophen-2-yl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 91107850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).