methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride

C20H24Cl2N2O4S — CID 126507606

IUPACmethyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CNS(=O)(=O)C2CCN(c3cccc(Cl)c3)CC2)cc1.Cl
InChIInChI=1S/C20H23ClN2O4S.ClH/c1-27-20(24)16-7-5-15(6-8-16)14-22-28(25,26)19-9-11-23(12-10-19)18-4-2-3-17(21)13-18;/h2-8,13,19,22H,9-12,14H2,1H3;1H
InChIKeyJLAPORDYNBJHBY-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.64
Rot. Bonds6

About methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride

methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride (PubChem CID 126507606) has the molecular formula C20H24Cl2N2O4S and a molecular weight of 459.40 g/mol. Its IUPAC name is methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride
PubChem CID126507606
Molecular FormulaC20H24Cl2N2O4S
Molecular Weight459.40 g/mol
Exact Mass458.08
IUPAC Namemethyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CNS(=O)(=O)C2CCN(c3cccc(Cl)c3)CC2)cc1.Cl
InChIInChI=1S/C20H23ClN2O4S.ClH/c1-27-20(24)16-7-5-15(6-8-16)14-22-28(25,26)19-9-11-23(12-10-19)18-4-2-3-17(21)13-18;/h2-8,13,19,22H,9-12,14H2,1H3;1H
InChIKeyJLAPORDYNBJHBY-UHFFFAOYSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride 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

methyl 6-[[(1-phenylpiperidin-4-yl)sulfonylamino]methyl]pyridine-3-carboxylate
CID 126506727
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]methylsulfamoylmethyl]benzoate
CID 99972348
[4-(benzylsulfamoyl)piperidin-1-yl] benzoate
CID 147007138
methyl 4-[4-[(4-chlorophenyl)methylcarbamoyl]piperazin-1-yl]benzoate
CID 113107978
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
N-benzyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152955
1-(3-chlorophenyl)-4-ethylpiperidine
CID 178142093
methyl 4-[[[1-(2,6-dichlorophenyl)sulfonylpiperidine-4-carbonyl]amino]methyl]benzoate
CID 46561005
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 124638264
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride (CID 126507606) is methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride is COC(=O)c1ccc(CNS(=O)(=O)C2CCN(c3cccc(Cl)c3)CC2)cc1.Cl.
What is the InChIKey of methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride?
The InChIKey is JLAPORDYNBJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S.ClH/c1-27-20(24)16-7-5-15(6-8-16)14-22-28(25,26)19-9-11-23(12-10-19)18-4-2-3-17(21)13-18;/h2-8,13,19,22H,9-12,14H2,1H3;1H.
What are the key properties of methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride?
methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride has a molecular weight of 459.40 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(3-chlorophenyl)piperidin-4-yl]sulfonylamino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 126507606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).