methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate

C15H21NO4S — CID 67182748

IUPACmethyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C2CCNCC2)cc1C
InChIInChI=1S/C15H21NO4S/c1-10-8-13(11-4-6-16-7-5-11)14(21(3,18)19)9-12(10)15(17)20-2/h8-9,11,16H,4-7H2,1-3H3
InChIKeyXANARBWRXPXGLG-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.65
Rot. Bonds3

About methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate

methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate (PubChem CID 67182748) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
PubChem CID67182748
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate
SMILESCOC(=O)c1cc(S(C)(=O)=O)c(C2CCNCC2)cc1C
InChIInChI=1S/C15H21NO4S/c1-10-8-13(11-4-6-16-7-5-11)14(21(3,18)19)9-12(10)15(17)20-2/h8-9,11,16H,4-7H2,1-3H3
InChIKeyXANARBWRXPXGLG-UHFFFAOYSA-N
XLogP1.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66559776
methyl 2-ethyl-4-(4-methylcyclohexyl)-5-methylsulfonylbenzoate
CID 18937281
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
methyl 5-chloro-2-piperidin-4-ylbenzoate
CID 59662176
methyl 4-(3,3-difluorocyclobutyl)-2,5-dimethylbenzoate
CID 126514851
methyl 4-ethoxy-2-methyl-5-methylsulfonylbenzoate
CID 15521418
methyl 4-methoxy-3-piperidin-4-ylbenzoate
CID 139793069
methyl 2-methyl-4-[methyl(piperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 119966118
methyl 5-chlorosulfonyl-4-cyclopropyl-2-fluorobenzoate
CID 167444882
methyl 5-chlorosulfonyl-2,4-dimethylbenzoate
CID 43436743
4-(2-methyl-5-methylsulfonylphenyl)piperidine
CID 117386717
methyl 4-cyclobutyl-5-(1,4,5,6,7,8-hexahydroimidazo[4,5-d]azepin-2-yl)-2-methylbenzoate;hydrochloride
CID 118250742

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate?
The IUPAC name of methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate (CID 67182748) is methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate.
What is the SMILES notation for methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate?
The canonical SMILES for methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate is COC(=O)c1cc(S(C)(=O)=O)c(C2CCNCC2)cc1C.
What is the InChIKey of methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate?
The InChIKey is XANARBWRXPXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-8-13(11-4-6-16-7-5-11)14(21(3,18)19)9-12(10)15(17)20-2/h8-9,11,16H,4-7H2,1-3H3.
What are the key properties of methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate?
methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate has a molecular weight of 311.40 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-methylsulfonyl-4-piperidin-4-ylbenzoate is sourced from PubChem (CID 67182748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).