2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

C19H23F3N3O4S+ — CID 41131818

IUPAC2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H22F3N3O4S/c20-13-3-4-14(17(22)16(13)21)30(28,29)24-9-7-23(8-10-24)12-25-15(26)11-19(18(25)27)5-1-2-6-19/h3-4H,1-2,5-12H2/p+1
InChIKeyQWECMEUUYGGHTD-UHFFFAOYSA-O
MW446.47 g/mol
LogP0.27
Rot. Bonds4

About 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione

2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (PubChem CID 41131818) has the molecular formula C19H23F3N3O4S+ and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.

Molecular Properties

Compound Name2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
PubChem CID41131818
Molecular FormulaC19H23F3N3O4S+
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
SMILESO=C1CC2(CCCC2)C(=O)N1C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C19H22F3N3O4S/c20-13-3-4-14(17(22)16(13)21)30(28,29)24-9-7-23(8-10-24)12-25-15(26)11-19(18(25)27)5-1-2-6-19/h3-4H,1-2,5-12H2/p+1
InChIKeyQWECMEUUYGGHTD-UHFFFAOYSA-O
XLogP0.27
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The IUPAC name of 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione (CID 41131818) is 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione.
What is the SMILES notation for 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The canonical SMILES for 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is O=C1CC2(CCCC2)C(=O)N1C[NH+]1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1.
What is the InChIKey of 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
The InChIKey is QWECMEUUYGGHTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22F3N3O4S/c20-13-3-4-14(17(22)16(13)21)30(28,29)24-9-7-23(8-10-24)12-25-15(26)11-19(18(25)27)5-1-2-6-19/h3-4H,1-2,5-12H2/p+1.
What are the key properties of 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione?
2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione has a molecular weight of 446.47 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione is sourced from PubChem (CID 41131818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).