2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

C27H34N4O5S — CID 74450829

About 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide

2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 74450829) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 74450829
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• SMILES: COc1ccc(OC)c(S(=O)(=O)NCC2CC3CCN2CC3c2cc(-c3ccccc3OC)nn2C)c1
• InChI: InChI=1S/C27H34N4O5S/c1-30-24(15-23(29-30)21-7-5-6-8-25(21)35-3)22-17-31-12-11-18(22)13-19(31)16-28-37(32,33)27-14-20(34-2)9-10-26(27)36-4/h5-10,14-15,18-19,22,28H,11-13,16-17H2,1-4H3
• InChIKey: VPQHMAKPCOWZAT-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The IUPAC name of 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 74450829) is 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)NCC2CC3CCN2CC3c2cc(-c3ccccc3OC)nn2C)c1.

What is the InChIKey of 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

The InChIKey is VPQHMAKPCOWZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-30-24(15-23(29-30)21-7-5-6-8-25(21)35-3)22-17-31-12-11-18(22)13-19(31)16-28-37(32,33)27-14-20(34-2)9-10-26(27)36-4/h5-10,14-15,18-19,22,28H,11-13,16-17H2,1-4H3.

What are the key properties of 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide?

2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 526.66 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethoxy-N-[[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 74450829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).