methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate

C16H20N2O3S — CID 175183982

IUPACmethyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1CCN(c2ccnc3ccccc23)CC1
InChIInChI=1S/C16H20N2O3S/c1-21-22(19,20)12-13-7-10-18(11-8-13)16-6-9-17-15-5-3-2-4-14(15)16/h2-6,9,13H,7-8,10-12H2,1H3
InChIKeyWMWDLEPVKULULQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.43
Rot. Bonds4

About methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate

methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate (PubChem CID 175183982) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate
PubChem CID175183982
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namemethyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1CCN(c2ccnc3ccccc23)CC1
InChIInChI=1S/C16H20N2O3S/c1-21-22(19,20)12-13-7-10-18(11-8-13)16-6-9-17-15-5-3-2-4-14(15)16/h2-6,9,13H,7-8,10-12H2,1H3
InChIKeyWMWDLEPVKULULQ-UHFFFAOYSA-N
XLogP2.43
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-quinolin-4-ylpiperidin-4-yl)ethanesulfonic acid
CID 175185586
4-[4-(2-methylsulfanylethyl)piperidin-1-yl]quinoline
CID 157041181
N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)cyclopropanesulfonamide
CID 163349602
1-(1-quinolin-4-ylpiperidin-4-yl)ethanone
CID 63845490
1-quinolin-4-ylpiperidine-4-carbaldehyde
CID 62663267
imino-[[1-(8-methoxyquinolin-4-yl)piperidin-4-yl]methyl]-methyl-oxo-λ6-sulfane
CID 166561846
1-quinolin-4-ylpiperidin-4-one
CID 22000285
tert-butyl N-methyl-N-(1-quinolin-4-ylpiperidin-4-yl)carbamate
CID 172826509
N-tert-butyl-1-quinolin-4-ylpyrrolidine-3-carboxamide
CID 155800306
4-(cyclopropylmethyl)-1-quinolin-4-ylpiperidine-4-carboxylic acid
CID 56877227
cyclopropyl-imino-[[1-(8-methoxy-1,7-naphthyridin-4-yl)piperidin-4-yl]methyl]-oxo-λ6-sulfane
CID 177053008
4-(1,4-diazepan-1-yl)quinoline
CID 61339543

Frequently Asked Questions

What is the IUPAC name of methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate?
The IUPAC name of methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate (CID 175183982) is methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate.
What is the SMILES notation for methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate?
The canonical SMILES for methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate is COS(=O)(=O)CC1CCN(c2ccnc3ccccc23)CC1.
What is the InChIKey of methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate?
The InChIKey is WMWDLEPVKULULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-21-22(19,20)12-13-7-10-18(11-8-13)16-6-9-17-15-5-3-2-4-14(15)16/h2-6,9,13H,7-8,10-12H2,1H3.
What are the key properties of methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate?
methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate has a molecular weight of 320.41 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-quinolin-4-ylpiperidin-4-yl)methanesulfonate is sourced from PubChem (CID 175183982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).