ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate

C15H21NO4S — CID 84755088

IUPACethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CS(=O)(=O)C2CCCNC2)c1
InChIInChI=1S/C15H21NO4S/c1-2-20-15(17)13-6-3-5-12(9-13)11-21(18,19)14-7-4-8-16-10-14/h3,5-6,9,14,16H,2,4,7-8,10-11H2,1H3
InChIKeyHRWJNHRVYBTEBM-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.53
Rot. Bonds5

About ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate

ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate (PubChem CID 84755088) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate
PubChem CID84755088
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate
SMILESCCOC(=O)c1cccc(CS(=O)(=O)C2CCCNC2)c1
InChIInChI=1S/C15H21NO4S/c1-2-20-15(17)13-6-3-5-12(9-13)11-21(18,19)14-7-4-8-16-10-14/h3,5-6,9,14,16H,2,4,7-8,10-11H2,1H3
InChIKeyHRWJNHRVYBTEBM-UHFFFAOYSA-N
XLogP1.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(piperidine-3-carbonylamino)benzoate
CID 61260625
3-[2-(3-methylphenyl)ethylsulfonyl]piperidine
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methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate
CID 84755122
methyl 3-[[ethyl(piperidin-3-yl)amino]methyl]benzoate
CID 63636262
ethyl 4-[(3S)-piperidin-3-yl]benzoate
CID 176561746
ethyl 3-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727470
ethyl 3-(aminomethyl)benzoate
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diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-(piperidin-3-ylsulfanylmethyl)benzoate
CID 84754988
[(2S)-oxan-2-yl]methyl 3-(methylsulfonylmethyl)benzoate
CID 94871804
ethyl 3-(cyclopentanecarbonyl)benzoate
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ethyl 4-(piperidin-3-ylmethoxy)benzoate
CID 24902373

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate?
The IUPAC name of ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate (CID 84755088) is ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate.
What is the SMILES notation for ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate?
The canonical SMILES for ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate is CCOC(=O)c1cccc(CS(=O)(=O)C2CCCNC2)c1.
What is the InChIKey of ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate?
The InChIKey is HRWJNHRVYBTEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-20-15(17)13-6-3-5-12(9-13)11-21(18,19)14-7-4-8-16-10-14/h3,5-6,9,14,16H,2,4,7-8,10-11H2,1H3.
What are the key properties of ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate?
ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate has a molecular weight of 311.40 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(piperidin-3-ylsulfonylmethyl)benzoate is sourced from PubChem (CID 84755088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).