methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate

C14H19NO4S — CID 59706417

IUPACmethyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1N1CCCCC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)12-10-11(20(2,17)18)6-7-13(12)15-8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyBQWLKSSIUOFSLK-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.87
Rot. Bonds3

About methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate

methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate (PubChem CID 59706417) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
PubChem CID59706417
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)ccc1N1CCCCC1
InChIInChI=1S/C14H19NO4S/c1-19-14(16)12-10-11(20(2,17)18)6-7-13(12)15-8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyBQWLKSSIUOFSLK-UHFFFAOYSA-N
XLogP1.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
(4-methoxyphenyl) 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 16573126
2-piperidin-1-yl-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981819
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
methyl 2-bromo-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)sulfamoyl]benzoate
CID 55920968
(5-ethylsulfonyl-2-pyrrolidin-1-ylphenyl)-[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 59793525
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
(3-methoxycarbonylphenyl)methyl 5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzoate
CID 31878076
methyl 4-methyl-5-piperidin-1-ylpyridine-3-carboxylate
CID 90734289
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
methyl 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539415

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate?
The IUPAC name of methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate (CID 59706417) is methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate.
What is the SMILES notation for methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate?
The canonical SMILES for methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)ccc1N1CCCCC1.
What is the InChIKey of methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate?
The InChIKey is BQWLKSSIUOFSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-19-14(16)12-10-11(20(2,17)18)6-7-13(12)15-8-4-3-5-9-15/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate?
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate has a molecular weight of 297.38 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate is sourced from PubChem (CID 59706417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).