N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide

C16H21ClN2O2S — CID 84585892

IUPACN-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(CC#Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C16H21ClN2O2S/c1-18(22(2,20)21)16-9-12-19(13-10-16)11-3-4-14-5-7-15(17)8-6-14/h5-8,16H,9-13H2,1-2H3
InChIKeyYPJQUDOFJBIXFY-UHFFFAOYSA-N
MW340.88 g/mol
LogP2.05
Rot. Bonds3

About N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide

N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 84585892) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID84585892
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC NameN-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(CC#Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O
InChIInChI=1S/C16H21ClN2O2S/c1-18(22(2,20)21)16-9-12-19(13-10-16)11-3-4-14-5-7-15(17)8-6-14/h5-8,16H,9-13H2,1-2H3
InChIKeyYPJQUDOFJBIXFY-UHFFFAOYSA-N
XLogP2.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide 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 N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 84585892) is N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(CC#Cc2ccc(Cl)cc2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is YPJQUDOFJBIXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c1-18(22(2,20)21)16-9-12-19(13-10-16)11-3-4-14-5-7-15(17)8-6-14/h5-8,16H,9-13H2,1-2H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 340.88 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)prop-2-ynyl]piperidin-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 84585892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).