2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate

C17H21ClN2O3S — CID 21096927

IUPAC2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C17H21ClN2O3S/c1-24(21,22)23-11-8-13-6-9-20(10-7-13)17-5-2-14-12-15(18)3-4-16(14)19-17/h2-5,12-13H,6-11H2,1H3
InChIKeyPGUPRKXIFKTSCT-UHFFFAOYSA-N
MW368.89 g/mol
LogP3.47
Rot. Bonds5

About 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate

2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate (PubChem CID 21096927) has the molecular formula C17H21ClN2O3S and a molecular weight of 368.89 g/mol. Its IUPAC name is 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate
PubChem CID21096927
Molecular FormulaC17H21ClN2O3S
Molecular Weight368.89 g/mol
Exact Mass368.10
IUPAC Name2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCC1CCN(c2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C17H21ClN2O3S/c1-24(21,22)23-11-8-13-6-9-20(10-7-13)17-5-2-14-12-15(18)3-4-16(14)19-17/h2-5,12-13H,6-11H2,1H3
InChIKeyPGUPRKXIFKTSCT-UHFFFAOYSA-N
XLogP3.47
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate 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 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
The IUPAC name of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate (CID 21096927) is 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CCN(c2ccc3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
The InChIKey is PGUPRKXIFKTSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3S/c1-24(21,22)23-11-8-13-6-9-20(10-7-13)17-5-2-14-12-15(18)3-4-16(14)19-17/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate?
2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate has a molecular weight of 368.89 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloroquinolin-2-yl)piperidin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 21096927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).