N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide

C27H34N4O4S — CID 40779547

About N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide (PubChem CID 40779547) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
• PubChem CID: 40779547
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
• SMILES: COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)Cc3ccccc3)n(C)n2)cc1OC
• InChI: InChI=1S/C27H34N4O4S/c1-30-25(15-24(29-30)21-9-10-26(34-2)27(14-21)35-3)23-17-31-12-11-20(23)13-22(31)16-28-36(32,33)18-19-7-5-4-6-8-19/h4-10,14-15,20,22-23,28H,11-13,16-18H2,1-3H3/t20-,22+,23-/m0/s1
• InChIKey: ZHDIZBJSWWOPKP-WWNPGLIZSA-N
• XLogP: 3.40
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?

The IUPAC name of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide (CID 40779547) is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide.

What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?

The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)Cc3ccccc3)n(C)n2)cc1OC.

What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?

The InChIKey is ZHDIZBJSWWOPKP-WWNPGLIZSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-30-25(15-24(29-30)21-9-10-26(34-2)27(14-21)35-3)23-17-31-12-11-20(23)13-22(31)16-28-36(32,33)18-19-7-5-4-6-8-19/h4-10,14-15,20,22-23,28H,11-13,16-18H2,1-3H3/t20-,22+,23-/m0/s1.

What are the key properties of N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide?

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 40779547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).