3-[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]propyl methanesulfonate

C24H29ClN2O5S2 — CID 59110177

IUPAC3-[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]propyl methanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1
InChIInChI=1S/C24H29ClN2O5S2/c1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-22(21)18(6-4-14-31-34(2,28)29)15-19-5-3-11-26-24(19)23/h3,5,7-8,11,15-17,23H,4,6,9-10,12-14H2,1-2H3
InChIKeyNXYAUPBEYPYEHU-UHFFFAOYSA-N
MW525.09 g/mol
LogP5.33
Rot. Bonds9

About 3-[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]propyl methanesulfonate

3-[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]propyl methanesulfonate (PubChem CID 59110177) has the molecular formula C24H29ClN2O5S2 and a molecular weight of 525.09 g/mol. Its IUPAC name is 3-[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]propyl methanesulfonate.

Molecular Properties

Compound Name3-[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]propyl methanesulfonate
PubChem CID59110177
Molecular FormulaC24H29ClN2O5S2
Molecular Weight525.09 g/mol
Exact Mass524.12
IUPAC Name3-[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]propyl methanesulfonate
SMILESCOOSN1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1
InChIInChI=1S/C24H29ClN2O5S2/c1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-22(21)18(6-4-14-31-34(2,28)29)15-19-5-3-11-26-24(19)23/h3,5,7-8,11,15-17,23H,4,6,9-10,12-14H2,1-2H3
InChIKeyNXYAUPBEYPYEHU-UHFFFAOYSA-N
XLogP5.33
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.09
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[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]propyl methanesulfonate?
The IUPAC name of 3-[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]propyl methanesulfonate (CID 59110177) is 3-[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]propyl methanesulfonate.
What is the SMILES notation for 3-[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]propyl methanesulfonate?
The canonical SMILES for 3-[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]propyl methanesulfonate is COOSN1CCC(C2c3ccc(Cl)cc3C(CCCOS(C)(=O)=O)=Cc3cccnc32)CC1.
What is the InChIKey of 3-[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]propyl methanesulfonate?
The InChIKey is NXYAUPBEYPYEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S2/c1-30-32-33-27-12-9-17(10-13-27)23-21-8-7-20(25)16-22(21)18(6-4-14-31-34(2,28)29)15-19-5-3-11-26-24(19)23/h3,5,7-8,11,15-17,23H,4,6,9-10,12-14H2,1-2H3.
What are the key properties of 3-[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]propyl methanesulfonate?
3-[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]propyl methanesulfonate has a molecular weight of 525.09 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]propyl methanesulfonate is sourced from PubChem (CID 59110177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).