N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide

C24H28N2O2S — CID 11475330

IUPACN-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CC#Cc2ccccc2)CC3)c1
InChIInChI=1S/C24H28N2O2S/c1-29(27,28)25-22-12-5-11-21(18-22)24-14-6-13-23(19-24)26(17-15-24)16-7-10-20-8-3-2-4-9-20/h2-5,8-9,11-12,18,23,25H,6,13-17,19H2,1H3
InChIKeyZFUYQLXRGNFGKD-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.00
Rot. Bonds4

About N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide

N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide (PubChem CID 11475330) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
PubChem CID11475330
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC NameN-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CC#Cc2ccccc2)CC3)c1
InChIInChI=1S/C24H28N2O2S/c1-29(27,28)25-22-12-5-11-21(18-22)24-14-6-13-23(19-24)26(17-15-24)16-7-10-20-8-3-2-4-9-20/h2-5,8-9,11-12,18,23,25H,6,13-17,19H2,1H3
InChIKeyZFUYQLXRGNFGKD-UHFFFAOYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.00
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-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide (CID 11475330) is N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C23CCCC(C2)N(CC#Cc2ccccc2)CC3)c1.
What is the InChIKey of N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
The InChIKey is ZFUYQLXRGNFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-29(27,28)25-22-12-5-11-21(18-22)24-14-6-13-23(19-24)26(17-15-24)16-7-10-20-8-3-2-4-9-20/h2-5,8-9,11-12,18,23,25H,6,13-17,19H2,1H3.
What are the key properties of N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide?
N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide has a molecular weight of 408.57 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-phenylprop-2-ynyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 11475330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).