2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C23H27F3N2O4S — CID 118742298

IUPAC2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2S.C2HF3O2/c1-18-7-5-6-8-19(18)15-22-13-11-21(12-14-22)16-23(17-21)26(24,25)20-9-3-2-4-10-20;3-2(4,5)1(6)7/h2-10H,11-17H2,1H3;(H,6,7)
InChIKeyAAGQXUHKFDUYAY-UHFFFAOYSA-N
MW484.54 g/mol
LogP3.92
Rot. Bonds4

About 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 118742298) has the molecular formula C23H27F3N2O4S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID118742298
Molecular FormulaC23H27F3N2O4S
Molecular Weight484.54 g/mol
Exact Mass484.16
IUPAC Name2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1CN1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2S.C2HF3O2/c1-18-7-5-6-8-19(18)15-22-13-11-21(12-14-22)16-23(17-21)26(24,25)20-9-3-2-4-10-20;3-2(4,5)1(6)7/h2-10H,11-17H2,1H3;(H,6,7)
InChIKeyAAGQXUHKFDUYAY-UHFFFAOYSA-N
XLogP3.92
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 118742298) is 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccccc1CN1CCC2(CC1)CN(S(=O)(=O)c1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is AAGQXUHKFDUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S.C2HF3O2/c1-18-7-5-6-8-19(18)15-22-13-11-21(12-14-22)16-23(17-21)26(24,25)20-9-3-2-4-10-20;3-2(4,5)1(6)7/h2-10H,11-17H2,1H3;(H,6,7).
What are the key properties of 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 484.54 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-7-[(2-methylphenyl)methyl]-2,7-diazaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).