[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate

C21H20ClF3N2O5S2 — CID 59110157

IUPAC[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1
InChIInChI=1S/C21H20ClF3N2O5S2/c1-30-32-33-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(31-34(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19/h2-5,8,11-13,19H,6-7,9-10H2,1H3
InChIKeyLSXRIOPKKMKSLL-UHFFFAOYSA-N
MW536.98 g/mol
LogP5.40
Rot. Bonds6

About [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate

[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate (PubChem CID 59110157) has the molecular formula C21H20ClF3N2O5S2 and a molecular weight of 536.98 g/mol. Its IUPAC name is [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate
PubChem CID59110157
Molecular FormulaC21H20ClF3N2O5S2
Molecular Weight536.98 g/mol
Exact Mass536.05
IUPAC Name[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1
InChIInChI=1S/C21H20ClF3N2O5S2/c1-30-32-33-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(31-34(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19/h2-5,8,11-13,19H,6-7,9-10H2,1H3
InChIKeyLSXRIOPKKMKSLL-UHFFFAOYSA-N
XLogP5.40
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate 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 [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate?
The IUPAC name of [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate (CID 59110157) is [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate is COOSN1CCC(C2c3ccc(Cl)cc3C(OS(=O)(=O)C(F)(F)F)=Cc3cccnc32)CC1.
What is the InChIKey of [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate?
The InChIKey is LSXRIOPKKMKSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5S2/c1-30-32-33-27-9-6-13(7-10-27)19-16-5-4-15(22)12-17(16)18(31-34(28,29)21(23,24)25)11-14-3-2-8-26-20(14)19/h2-5,8,11-13,19H,6-7,9-10H2,1H3.
What are the key properties of [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate?
[13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate has a molecular weight of 536.98 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [13-chloro-2-(1-methylperoxysulfanylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59110157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).