3-[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]propyl methanesulfonate

C24H29ClN2O5S2 — CID 59677403

IUPAC3-[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]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
InChIInChI=1S/C24H29ClN2O5S2/c1-33(28,29)27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-32-34(2,30)31)22-6-3-11-26-24(22)23/h3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3
InChIKeyPOFSJUAYYHDRLQ-UHFFFAOYSA-N
MW525.09 g/mol
LogP4.15
Rot. Bonds7

About 3-[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]propyl methanesulfonate

3-[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]propyl methanesulfonate (PubChem CID 59677403) has the molecular formula C24H29ClN2O5S2 and a molecular weight of 525.09 g/mol. Its IUPAC name is 3-[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]propyl methanesulfonate.

Molecular Properties

Compound Name3-[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]propyl methanesulfonate
PubChem CID59677403
Molecular FormulaC24H29ClN2O5S2
Molecular Weight525.09 g/mol
Exact Mass524.12
IUPAC Name3-[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]propyl methanesulfonate
SMILESCS(=O)(=O)OCCCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21
InChIInChI=1S/C24H29ClN2O5S2/c1-33(28,29)27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-32-34(2,30)31)22-6-3-11-26-24(22)23/h3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3
InChIKeyPOFSJUAYYHDRLQ-UHFFFAOYSA-N
XLogP4.15
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.09
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[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]propyl methanesulfonate?
The IUPAC name of 3-[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]propyl methanesulfonate (CID 59677403) is 3-[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]propyl methanesulfonate.
What is the SMILES notation for 3-[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]propyl methanesulfonate?
The canonical SMILES for 3-[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]propyl methanesulfonate is CS(=O)(=O)OCCCC1=Cc2cc(Cl)ccc2C(C2CCN(S(C)(=O)=O)CC2)c2ncccc21.
What is the InChIKey of 3-[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]propyl methanesulfonate?
The InChIKey is POFSJUAYYHDRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O5S2/c1-33(28,29)27-12-9-17(10-13-27)23-21-8-7-20(25)16-19(21)15-18(5-4-14-32-34(2,30)31)22-6-3-11-26-24(22)23/h3,6-8,11,15-17,23H,4-5,9-10,12-14H2,1-2H3.
What are the key properties of 3-[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]propyl methanesulfonate?
3-[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]propyl methanesulfonate has a molecular weight of 525.09 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]propyl methanesulfonate is sourced from PubChem (CID 59677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).