methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate

C21H26ClFN3O5S+ — CID 126506380

IUPACmethyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccc(F)c(Cl)c3)CCOCC2)nc1
InChIInChI=1S/C21H26ClFN3O5S/c1-30-21(27)16-3-4-17(24-14-16)15-25-32(28,29)12-2-7-26(8-10-31-11-9-26)18-5-6-20(23)19(22)13-18/h3-6,13-14,25H,2,7-12,15H2,1H3/q+1
InChIKeyMRMLVFUXVLOPBA-UHFFFAOYSA-N
MW486.97 g/mol
LogP2.51
Rot. Bonds9

About methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate

methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate (PubChem CID 126506380) has the molecular formula C21H26ClFN3O5S+ and a molecular weight of 486.97 g/mol. Its IUPAC name is methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
PubChem CID126506380
Molecular FormulaC21H26ClFN3O5S+
Molecular Weight486.97 g/mol
Exact Mass486.13
IUPAC Namemethyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccc(F)c(Cl)c3)CCOCC2)nc1
InChIInChI=1S/C21H26ClFN3O5S/c1-30-21(27)16-3-4-17(24-14-16)15-25-32(28,29)12-2-7-26(8-10-31-11-9-26)18-5-6-20(23)19(22)13-18/h3-6,13-14,25H,2,7-12,15H2,1H3/q+1
InChIKeyMRMLVFUXVLOPBA-UHFFFAOYSA-N
XLogP2.51
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126507684
methyl 3-fluoro-4-[[3-(4-methyl-1-phenylpiperazin-1-ium-1-yl)propylsulfonylamino]methyl]benzoate
CID 126507272
4-[1-(3-chloro-4-fluorophenyl)-3-[(5-methoxycarbonyl-2-pyridinyl)methyl-sulfinoamino]propyl]morpholine
CID 175127012
methyl 6-[(2-chloro-5-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107528321
methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126508853
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506260
3-chloro-N-[[5-[4-(dimethylamino)butanoyl]-2-pyridinyl]methyl]-4-fluorobenzenesulfonamide
CID 159087427
methyl 6-[(2-bromo-6-chloro-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 107611454
2-[[[2-(3-chloro-4-fluorophenyl)-2-(4-fluoropiperidin-1-yl)ethyl]-sulfinoamino]methyl]-5-methoxycarbonylpyridine
CID 175131525
methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate
CID 81270988
methyl 4-[(3-chloropropylsulfonylamino)methyl]benzoate
CID 43654228

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate (CID 126506380) is methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNS(=O)(=O)CCC[N+]2(c3ccc(F)c(Cl)c3)CCOCC2)nc1.
What is the InChIKey of methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate?
The InChIKey is MRMLVFUXVLOPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN3O5S/c1-30-21(27)16-3-4-17(24-14-16)15-25-32(28,29)12-2-7-26(8-10-31-11-9-26)18-5-6-20(23)19(22)13-18/h3-6,13-14,25H,2,7-12,15H2,1H3/q+1.
What are the key properties of methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate?
methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate has a molecular weight of 486.97 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126506380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).