methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate

C21H28N3O4S+ — CID 126507684

IUPACmethyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccccc3)CCCC2)nc1
InChIInChI=1S/C21H28N3O4S/c1-28-21(25)18-10-11-19(22-16-18)17-23-29(26,27)15-7-14-24(12-5-6-13-24)20-8-3-2-4-9-20/h2-4,8-11,16,23H,5-7,12-15,17H2,1H3/q+1
InChIKeyYUFPQGJGILCZBD-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.48
Rot. Bonds9

About methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate

methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate (PubChem CID 126507684) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
PubChem CID126507684
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Namemethyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccccc3)CCCC2)nc1
InChIInChI=1S/C21H28N3O4S/c1-28-21(25)18-10-11-19(22-16-18)17-23-29(26,27)15-7-14-24(12-5-6-13-24)20-8-3-2-4-9-20/h2-4,8-11,16,23H,5-7,12-15,17H2,1H3/q+1
InChIKeyYUFPQGJGILCZBD-UHFFFAOYSA-N
XLogP2.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(1-phenylpyrrolidin-1-ium-1-yl)ethylsulfonylamino]methyl]benzoate
CID 126506188
methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126506380
methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate
CID 126507272
methyl 6-[[[(3S,5R)-4-acetyl-3,5-dimethyl-1-phenylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126509006
methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126508853
methyl 6-[[(1-phenylpiperidin-4-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506727
methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126507736
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228
methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506260
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516
ethane;methyl 6-(bromomethyl)pyridine-3-carboxylate
CID 142289362
methyl 6-[[(2-hydroxy-3-methylbutyl)amino]methyl]pyridine-3-carboxylate
CID 113492195

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate (CID 126507684) is methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccccc3)CCCC2)nc1.
What is the InChIKey of methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate?
The InChIKey is YUFPQGJGILCZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N3O4S/c1-28-21(25)18-10-11-19(22-16-18)17-23-29(26,27)15-7-14-24(12-5-6-13-24)20-8-3-2-4-9-20/h2-4,8-11,16,23H,5-7,12-15,17H2,1H3/q+1.
What are the key properties of methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate?
methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126507684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).