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

C23H28N2O2S — CID 10715785

IUPACN-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2S/c1-28(26,27)24-23-12-10-20(11-13-23)7-5-6-16-25-17-14-22(15-18-25)19-21-8-3-2-4-9-21/h2-4,8-13,22,24H,6,14-19H2,1H3
InChIKeyRZOQAAQWMIFUOZ-UHFFFAOYSA-N
MW396.56 g/mol
LogP3.75
Rot. Bonds6

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

N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide (PubChem CID 10715785) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide
PubChem CID10715785
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O2S/c1-28(26,27)24-23-12-10-20(11-13-23)7-5-6-16-25-17-14-22(15-18-25)19-21-8-3-2-4-9-21/h2-4,8-13,22,24H,6,14-19H2,1H3
InChIKeyRZOQAAQWMIFUOZ-UHFFFAOYSA-N
XLogP3.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide 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-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide (CID 10715785) is N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide?
The InChIKey is RZOQAAQWMIFUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-28(26,27)24-23-12-10-20(11-13-23)7-5-6-16-25-17-14-22(15-18-25)19-21-8-3-2-4-9-21/h2-4,8-13,22,24H,6,14-19H2,1H3.
What are the key properties of N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide?
N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide has a molecular weight of 396.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10715785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).