4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide

C22H26N2O2S — CID 10809938

IUPAC4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c23-27(25,26)22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18H2,(H2,23,25,26)
InChIKeyVIOYTEZUBLWNPQ-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.03
Rot. Bonds5

About 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide

4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide (PubChem CID 10809938) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide
PubChem CID10809938
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2O2S/c23-27(25,26)22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18H2,(H2,23,25,26)
InChIKeyVIOYTEZUBLWNPQ-UHFFFAOYSA-N
XLogP3.03
TPSA63.40 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 ≤ 53.03
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 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide (CID 10809938) is 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide?
The InChIKey is VIOYTEZUBLWNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c23-27(25,26)22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18H2,(H2,23,25,26).
What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide?
4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide has a molecular weight of 382.53 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 10809938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).