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

C26H31ClN4O4S — CID 40779539

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

4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (PubChem CID 40779539) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is 4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 40779539
• Molecular Formula: C26H31ClN4O4S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
• SMILES: COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(Cl)cc3)n(C)n2)cc1OC
• InChI: InChI=1S/C26H31ClN4O4S/c1-30-24(14-23(29-30)18-4-9-25(34-2)26(13-18)35-3)22-16-31-11-10-17(22)12-20(31)15-28-36(32,33)21-7-5-19(27)6-8-21/h4-9,13-14,17,20,22,28H,10-12,15-16H2,1-3H3/t17-,20+,22-/m0/s1
• InChIKey: LCDXYZDQGLPMQM-WEYGHZABSA-N
• XLogP: 3.91
• 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	531.08
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide (CID 40779539) is 4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNS(=O)(=O)c3ccc(Cl)cc3)n(C)n2)cc1OC.

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

The InChIKey is LCDXYZDQGLPMQM-WEYGHZABSA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-30-24(14-23(29-30)18-4-9-25(34-2)26(13-18)35-3)22-16-31-11-10-17(22)12-20(31)15-28-36(32,33)21-7-5-19(27)6-8-21/h4-9,13-14,17,20,22,28H,10-12,15-16H2,1-3H3/t17-,20+,22-/m0/s1.

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

4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide has a molecular weight of 531.08 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 40779539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).