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

C21H20ClF3N2O5S2 — CID 59110169

IUPAC[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C21H20ClF3N2O5S2/c1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)32-34(30,31)21(23,24)25/h2-5,8,11-13,19H,6-7,9-10H2,1H3
InChIKeyTYJCORVLARMMTJ-UHFFFAOYSA-N
MW536.98 g/mol
LogP4.22
Rot. Bonds4

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

[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate (PubChem CID 59110169) has the molecular formula C21H20ClF3N2O5S2 and a molecular weight of 536.98 g/mol. Its IUPAC name is [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
PubChem CID59110169
Molecular FormulaC21H20ClF3N2O5S2
Molecular Weight536.98 g/mol
Exact Mass536.05
IUPAC Name[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
SMILESCS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C21H20ClF3N2O5S2/c1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)32-34(30,31)21(23,24)25/h2-5,8,11-13,19H,6-7,9-10H2,1H3
InChIKeyTYJCORVLARMMTJ-UHFFFAOYSA-N
XLogP4.22
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.98
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
The IUPAC name of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate (CID 59110169) is [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate is CS(=O)(=O)N1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.
What is the InChIKey of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
The InChIKey is TYJCORVLARMMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O5S2/c1-33(28,29)27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)32-34(30,31)21(23,24)25/h2-5,8,11-13,19H,6-7,9-10H2,1H3.
What are the key properties of [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
[13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate has a molecular weight of 536.98 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13-chloro-2-(1-methylsulfonylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59110169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).