3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate

C23H24N2O4S — CID 78835869

IUPAC3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
SMILESCC(NS(=O)(=O)c1cccc(C(=O)OCCCc2cccnc2)c1)c1ccccc1
InChIInChI=1S/C23H24N2O4S/c1-18(20-10-3-2-4-11-20)25-30(27,28)22-13-5-12-21(16-22)23(26)29-15-7-9-19-8-6-14-24-17-19/h2-6,8,10-14,16-18,25H,7,9,15H2,1H3
InChIKeyDSNSFSMRUNARFZ-UHFFFAOYSA-N
MW424.52 g/mol
LogP3.91
Rot. Bonds9

About 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate

3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate (PubChem CID 78835869) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
PubChem CID78835869
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
SMILESCC(NS(=O)(=O)c1cccc(C(=O)OCCCc2cccnc2)c1)c1ccccc1
InChIInChI=1S/C23H24N2O4S/c1-18(20-10-3-2-4-11-20)25-30(27,28)22-13-5-12-21(16-22)23(26)29-15-7-9-19-8-6-14-24-17-19/h2-6,8,10-14,16-18,25H,7,9,15H2,1H3
InChIKeyDSNSFSMRUNARFZ-UHFFFAOYSA-N
XLogP3.91
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523805
[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 7829829
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-[[(1R)-1-phenylethyl]sulfamoyl]benzoate
CID 7829811
3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
CID 55755928
3-[[(1S)-1-phenylethyl]sulfamoyl]-N-(pyridin-4-ylmethyl)benzamide
CID 9116780
3-pyridin-3-ylpropyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 55333601
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate
CID 42902900
2-[2-chloro-4-(1-phenylethylsulfamoyl)phenoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 4276516
3-(benzenesulfonyl)propyl 3-(ethylsulfamoyl)benzoate
CID 55821713
3-hydroxy-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 81258843
bis(3-pyridin-3-ylpropyl) 2,6-dimethyl-4-(1-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67694112
methyl 3-[[(2S)-4-phenylbutan-2-yl]sulfamoyl]benzoate
CID 31700850

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate?
The IUPAC name of 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate (CID 78835869) is 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate.
What is the SMILES notation for 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate?
The canonical SMILES for 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate is CC(NS(=O)(=O)c1cccc(C(=O)OCCCc2cccnc2)c1)c1ccccc1.
What is the InChIKey of 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate?
The InChIKey is DSNSFSMRUNARFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-18(20-10-3-2-4-11-20)25-30(27,28)22-13-5-12-21(16-22)23(26)29-15-7-9-19-8-6-14-24-17-19/h2-6,8,10-14,16-18,25H,7,9,15H2,1H3.
What are the key properties of 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate?
3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate has a molecular weight of 424.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate is sourced from PubChem (CID 78835869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).