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

C27H34N4O4S — CID 40779551

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

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 40779551) 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]-4-methylbenzenesulfonamide.

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]-4-methylbenzenesulfonamide
• PubChem CID: 40779551
• 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]-4-methylbenzenesulfonamide
• SMILES: COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(C)cc3)n(C)n2)cc1OC
• InChI: InChI=1S/C27H34N4O4S/c1-18-5-8-22(9-6-18)36(32,33)28-16-21-13-19-11-12-31(21)17-23(19)25-15-24(29-30(25)2)20-7-10-26(34-3)27(14-20)35-4/h5-10,14-15,19,21,23,28H,11-13,16-17H2,1-4H3/t19-,21+,23-/m0/s1
• InChIKey: RMODVBRPWVRIHW-WPYKKVEZSA-N
• XLogP: 3.57
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	3.57
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]-4-methylbenzenesulfonamide?

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]-4-methylbenzenesulfonamide (CID 40779551) is N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide.

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]-4-methylbenzenesulfonamide?

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]-4-methylbenzenesulfonamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(C)cc3)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]-4-methylbenzenesulfonamide?

The InChIKey is RMODVBRPWVRIHW-WPYKKVEZSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-18-5-8-22(9-6-18)36(32,33)28-16-21-13-19-11-12-31(21)17-23(19)25-15-24(29-30(25)2)20-7-10-26(34-3)27(14-20)35-4/h5-10,14-15,19,21,23,28H,11-13,16-17H2,1-4H3/t19-,21+,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]-4-methylbenzenesulfonamide?

N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 510.66 g/mol, XLogP of 3.57, 8 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 40779551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).