N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide

C22H26N2O2S — CID 10833784

IUPACN-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-27(25,26)23-22-11-9-19(10-12-22)8-5-15-24-16-13-21(14-17-24)18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,13-18H2,1H3
InChIKeyXUIIEFRDBMIDAY-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.36
Rot. Bonds5

About N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide

N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide (PubChem CID 10833784) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide
PubChem CID10833784
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c1-27(25,26)23-22-11-9-19(10-12-22)8-5-15-24-16-13-21(14-17-24)18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,13-18H2,1H3
InChIKeyXUIIEFRDBMIDAY-UHFFFAOYSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide (CID 10833784) is N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide?
The InChIKey is XUIIEFRDBMIDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-27(25,26)23-22-11-9-19(10-12-22)8-5-15-24-16-13-21(14-17-24)18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21,23H,13-18H2,1H3.
What are the key properties of N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide?
N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide has a molecular weight of 382.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10833784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).