ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate

C19H22N2O4S — CID 146169223

IUPACethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccnc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-2-25-19(22)16-10-8-15(9-11-16)17-7-6-12-20-18(17)26(23,24)21-13-4-3-5-14-21/h6-12H,2-5,13-14H2,1H3
InChIKeyGKMBKNPVOOAORM-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.10
Rot. Bonds5

About ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate

ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate (PubChem CID 146169223) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate
PubChem CID146169223
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Nameethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cccnc2S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H22N2O4S/c1-2-25-19(22)16-10-8-15(9-11-16)17-7-6-12-20-18(17)26(23,24)21-13-4-3-5-14-21/h6-12H,2-5,13-14H2,1H3
InChIKeyGKMBKNPVOOAORM-UHFFFAOYSA-N
XLogP3.10
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 2107828
Methyl 4-(4-pyridinyl)benzoate
CID 5152686
Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
3-(Pyridin-4-yl)propyl 4-(morpholinosulfonyl)benzoate
CID 1918147
Ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
Methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
CID 7759319
Ethyl 4-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}sulfonyl)benzoate
CID 2520057
[2-Oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2652312
prop-2-enyl 4-[(E)-2-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]ethenyl]benzoate
CID 155516842
4-[6-(4-Methylpiperidin-1-yl)sulfonyl-2-pyridinyl]benzoic acid
CID 58211051
Methyl 4-(2-sulfamoyl-3-(1H-tetrazol-5-yl)pyridin-4-yl)benzoate
CID 118257202
Ethyl 1-(p-tolylsulfonyl)-4-(4-pyridyl)pyrrole-3-carboxylate
CID 479484

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate?
The IUPAC name of ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate (CID 146169223) is ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate.
What is the SMILES notation for ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate?
The canonical SMILES for ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate is CCOC(=O)c1ccc(-c2cccnc2S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate?
The InChIKey is GKMBKNPVOOAORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-2-25-19(22)16-10-8-15(9-11-16)17-7-6-12-20-18(17)26(23,24)21-13-4-3-5-14-21/h6-12H,2-5,13-14H2,1H3.
What are the key properties of ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate?
ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate has a molecular weight of 374.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-piperidin-1-ylsulfonyl-3-pyridinyl)benzoate is sourced from PubChem (CID 146169223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).