N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O6S — CID 155848564

About N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)

N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848564) has the molecular formula C24H27F6N3O6S and a molecular weight of 599.55 g/mol. Its IUPAC name is N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848564
• Molecular Formula: C24H27F6N3O6S
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.15
• IUPAC Name: N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(Cc1ccncc1)CC2)c1ccccc1
• InChI: InChI=1S/C20H25N3O2S.2C2HF3O2/c24-26(25,18-4-2-1-3-5-18)22-19-6-9-20(19)10-14-23(15-11-20)16-17-7-12-21-13-8-17;2*3-2(4,5)1(6)7/h1-5,7-8,12-13,19,22H,6,9-11,14-16H2;2*(H,6,7)
• InChIKey: CNORBVIVAOYAPM-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 136.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) (CID 155848564) is N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=S(=O)(NC1CCC12CCN(Cc1ccncc1)CC2)c1ccccc1.

What is the InChIKey of N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CNORBVIVAOYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S.2C2HF3O2/c24-26(25,18-4-2-1-3-5-18)22-19-6-9-20(19)10-14-23(15-11-20)16-17-7-12-21-13-8-17;2*3-2(4,5)1(6)7/h1-5,7-8,12-13,19,22H,6,9-11,14-16H2;2*(H,6,7).

What are the key properties of N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid)?

N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 599.55 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).