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

C23H29ClN3O5S+ — CID 126506260

IUPACmethyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)C2CC[N+](c3cccc(Cl)c3)(C3CC(O)C3)CC2)nc1
InChIInChI=1S/C23H29ClN3O5S/c1-32-23(29)16-5-6-18(25-14-16)15-26-33(30,31)22-7-9-27(10-8-22,20-12-21(28)13-20)19-4-2-3-17(24)11-19/h2-6,11,14,20-22,26,28H,7-10,12-13,15H2,1H3/q+1
InChIKeyLMDARIHQLHQSCF-UHFFFAOYSA-N
MW495.02 g/mol
LogP2.63
Rot. Bonds7

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

methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate (PubChem CID 126506260) has the molecular formula C23H29ClN3O5S+ and a molecular weight of 495.02 g/mol. Its IUPAC name is methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate
PubChem CID126506260
Molecular FormulaC23H29ClN3O5S+
Molecular Weight495.02 g/mol
Exact Mass494.15
IUPAC Namemethyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNS(=O)(=O)C2CC[N+](c3cccc(Cl)c3)(C3CC(O)C3)CC2)nc1
InChIInChI=1S/C23H29ClN3O5S/c1-32-23(29)16-5-6-18(25-14-16)15-26-33(30,31)22-7-9-27(10-8-22,20-12-21(28)13-20)19-4-2-3-17(24)11-19/h2-6,11,14,20-22,26,28H,7-10,12-13,15H2,1H3/q+1
InChIKeyLMDARIHQLHQSCF-UHFFFAOYSA-N
XLogP2.63
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate (CID 126506260) is methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNS(=O)(=O)C2CC[N+](c3cccc(Cl)c3)(C3CC(O)C3)CC2)nc1.
What is the InChIKey of methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
The InChIKey is LMDARIHQLHQSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN3O5S/c1-32-23(29)16-5-6-18(25-14-16)15-26-33(30,31)22-7-9-27(10-8-22,20-12-21(28)13-20)19-4-2-3-17(24)11-19/h2-6,11,14,20-22,26,28H,7-10,12-13,15H2,1H3/q+1.
What are the key properties of methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate?
methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate has a molecular weight of 495.02 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[[1-(3-chlorophenyl)-1-(3-hydroxycyclobutyl)piperidin-1-ium-4-yl]sulfonylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 126506260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).