7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C22H24ClF3N2O4S — CID 118742676

About 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118742676) has the molecular formula C22H24ClF3N2O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• PubChem CID: 118742676
• Molecular Formula: C22H24ClF3N2O4S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.11
• IUPAC Name: 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1CCC2(CCCN2Cc2cccc(Cl)c2)C1
• InChI: InChI=1S/C20H23ClN2O2S.C2HF3O2/c21-18-7-4-6-17(14-18)15-22-12-5-10-20(22)11-13-23(16-20)26(24,25)19-8-2-1-3-9-19;3-2(4,5)1(6)7/h1-4,6-9,14H,5,10-13,15-16H2;(H,6,7)
• InChIKey: SKISTPXMGGUMCQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 118742676) is 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1ccccc1)N1CCC2(CCCN2Cc2cccc(Cl)c2)C1.

What is the InChIKey of 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

The InChIKey is SKISTPXMGGUMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S.C2HF3O2/c21-18-7-4-6-17(14-18)15-22-12-5-10-20(22)11-13-23(16-20)26(24,25)19-8-2-1-3-9-19;3-2(4,5)1(6)7/h1-4,6-9,14H,5,10-13,15-16H2;(H,6,7).

What are the key properties of 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?

7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 504.96 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-1-[(3-chlorophenyl)methyl]-1,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).