N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide

C24H30N2O2S — CID 10645264

IUPACN-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-29(27,28)25-24-13-11-21(12-14-24)8-6-3-7-17-26-18-15-23(16-19-26)20-22-9-4-2-5-10-22/h2,4-5,9-14,23,25H,3,7,15-20H2,1H3
InChIKeyXWPWPHKNLRCSOK-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.14
Rot. Bonds7

About N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide

N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide (PubChem CID 10645264) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide
PubChem CID10645264
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC NameN-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-29(27,28)25-24-13-11-21(12-14-24)8-6-3-7-17-26-18-15-23(16-19-26)20-22-9-4-2-5-10-22/h2,4-5,9-14,23,25H,3,7,15-20H2,1H3
InChIKeyXWPWPHKNLRCSOK-UHFFFAOYSA-N
XLogP4.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide (CID 10645264) is N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(C#CCCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide?
The InChIKey is XWPWPHKNLRCSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-29(27,28)25-24-13-11-21(12-14-24)8-6-3-7-17-26-18-15-23(16-19-26)20-22-9-4-2-5-10-22/h2,4-5,9-14,23,25H,3,7,15-20H2,1H3.
What are the key properties of N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide?
N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide has a molecular weight of 410.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-benzylpiperidin-1-yl)pent-1-ynyl]phenyl]methanesulfonamide is sourced from PubChem (CID 10645264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).