methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate

C22H28ClN4O4S+ — CID 126508853

IUPACmethyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)[N+]2(c3cccc(Cl)c3)CCN(C3CCC3)CC2)nc1
InChIInChI=1S/C22H28ClN4O4S/c1-31-22(28)17-8-9-19(24-15-17)16-25-32(29,30)27(21-7-2-4-18(23)14-21)12-10-26(11-13-27)20-5-3-6-20/h2,4,7-9,14-15,20,25H,3,5-6,10-13,16H2,1H3/q+1
InChIKeyWUNBAHKPDQDYHU-UHFFFAOYSA-N
MW480.01 g/mol
LogP2.73
Rot. Bonds7

About methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate

methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate (PubChem CID 126508853) has the molecular formula C22H28ClN4O4S+ and a molecular weight of 480.01 g/mol. Its IUPAC name is methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
PubChem CID126508853
Molecular FormulaC22H28ClN4O4S+
Molecular Weight480.01 g/mol
Exact Mass479.15
IUPAC Namemethyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)[N+]2(c3cccc(Cl)c3)CCN(C3CCC3)CC2)nc1
InChIInChI=1S/C22H28ClN4O4S/c1-31-22(28)17-8-9-19(24-15-17)16-25-32(29,30)27(21-7-2-4-18(23)14-21)12-10-26(11-13-27)20-5-3-6-20/h2,4,7-9,14-15,20,25H,3,5-6,10-13,16H2,1H3/q+1
InChIKeyWUNBAHKPDQDYHU-UHFFFAOYSA-N
XLogP2.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

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)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506260
methyl 6-[[3-(1-phenylpyrrolidin-1-ium-1-yl)propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126507684
methyl 6-[[(1-phenylpiperidin-4-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506727
methyl 6-[[[2-(3-methylphenyl)piperazin-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate;hydrochloride
CID 126507457
methyl 6-[[(2-phenylpiperazin-1-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126507736
methyl 6-[[3-[4-(3-chloro-4-fluorophenyl)morpholin-4-ium-4-yl]propylsulfonylamino]methyl]pyridine-3-carboxylate
CID 126506380
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
methyl 6-[(2-bromo-4-chloroanilino)methyl]pyridine-3-carboxylate
CID 81270988
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
methyl 6-[[(3-hydroxycyclohexyl)methylamino]methyl]pyridine-3-carboxylate
CID 106132514
methyl 6-(chloromethyl)pyridine-3-carboxylate
CID 15331516

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate (CID 126508853) is methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNS(=O)(=O)[N+]2(c3cccc(Cl)c3)CCN(C3CCC3)CC2)nc1.
What is the InChIKey of methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The InChIKey is WUNBAHKPDQDYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN4O4S/c1-31-22(28)17-8-9-19(24-15-17)16-25-32(29,30)27(21-7-2-4-18(23)14-21)12-10-26(11-13-27)20-5-3-6-20/h2,4,7-9,14-15,20,25H,3,5-6,10-13,16H2,1H3/q+1.
What are the key properties of methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate has a molecular weight of 480.01 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[1-(3-chlorophenyl)-4-cyclobutylpiperazin-1-ium-1-yl]sulfonylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126508853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).