2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C23H33F3N2O5S — CID 155832429

IUPAC2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O3S.C2HF3O2/c1-18-3-5-20(6-4-18)27(24,25)23-12-10-21(17-23)9-2-11-22(16-21)15-19-7-13-26-14-8-19;3-2(4,5)1(6)7/h3-6,19H,2,7-17H2,1H3;(H,6,7)
InChIKeyIYZWHGUXOTXPNV-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.53
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155832429) has the molecular formula C23H33F3N2O5S and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155832429
Molecular FormulaC23H33F3N2O5S
Molecular Weight506.59 g/mol
Exact Mass506.21
IUPAC Name2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O3S.C2HF3O2/c1-18-3-5-20(6-4-18)27(24,25)23-12-10-21(17-23)9-2-11-22(16-21)15-19-7-13-26-14-8-19;3-2(4,5)1(6)7/h3-6,19H,2,7-17H2,1H3;(H,6,7)
InChIKeyIYZWHGUXOTXPNV-UHFFFAOYSA-N
XLogP3.53
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;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-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155832429) is 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2CCC3(CCCN(CC4CCOCC4)C3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is IYZWHGUXOTXPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S.C2HF3O2/c1-18-3-5-20(6-4-18)27(24,25)23-12-10-21(17-23)9-2-11-22(16-21)15-19-7-13-26-14-8-19;3-2(4,5)1(6)7/h3-6,19H,2,7-17H2,1H3;(H,6,7).
What are the key properties of 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 506.59 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).