N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

C26H28N4O2S2 — CID 40779469

About N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide

N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 40779469) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
• PubChem CID: 40779469
• Molecular Formula: C26H28N4O2S2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.17
• IUPAC Name: N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
• SMILES: Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C26H28N4O2S2/c1-29-25(15-24(28-29)21-9-8-18-5-2-3-6-19(18)13-21)23-17-30-11-10-20(23)14-22(30)16-27-34(31,32)26-7-4-12-33-26/h2-9,12-13,15,20,22-23,27H,10-11,14,16-17H2,1H3/t20-,22+,23-/m0/s1
• InChIKey: OEKZMVSIQAILLP-WWNPGLIZSA-N
• XLogP: 4.46
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?

The IUPAC name of N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide (CID 40779469) is N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1.

What is the InChIKey of N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?

The InChIKey is OEKZMVSIQAILLP-WWNPGLIZSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-29-25(15-24(28-29)21-9-8-18-5-2-3-6-19(18)13-21)23-17-30-11-10-20(23)14-22(30)16-27-34(31,32)26-7-4-12-33-26/h2-9,12-13,15,20,22-23,27H,10-11,14,16-17H2,1H3/t20-,22+,23-/m0/s1.

What are the key properties of N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide?

N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 492.67 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 40779469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).