methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate

C15H19NO5S — CID 71805670

IUPACmethyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H19NO5S/c1-21-15(18)12-5-3-11(4-6-12)14(17)16-9-7-13(8-10-16)22(2,19)20/h3-6,13H,7-10H2,1-2H3
InChIKeyQDSLCGBMDONAMQ-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.12
Rot. Bonds3

About methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate

methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate (PubChem CID 71805670) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate
PubChem CID71805670
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Namemethyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H19NO5S/c1-21-15(18)12-5-3-11(4-6-12)14(17)16-9-7-13(8-10-16)22(2,19)20/h3-6,13H,7-10H2,1-2H3
InChIKeyQDSLCGBMDONAMQ-UHFFFAOYSA-N
XLogP1.12
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate?
The IUPAC name of methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate (CID 71805670) is methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate?
The canonical SMILES for methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCC(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate?
The InChIKey is QDSLCGBMDONAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-21-15(18)12-5-3-11(4-6-12)14(17)16-9-7-13(8-10-16)22(2,19)20/h3-6,13H,7-10H2,1-2H3.
What are the key properties of methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate?
methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate has a molecular weight of 325.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methylsulfonylpiperidine-1-carbonyl)benzoate is sourced from PubChem (CID 71805670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).