ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane

C19H33NO4S — CID 145014951

IUPACethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
SMILESCC.CCC.COC(=O)c1ccc(N2CCCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C14H19NO4S.C3H8.C2H6/c1-19-14(16)12-7-6-11(10-13(12)20(2,17)18)15-8-4-3-5-9-15;1-3-2;1-2/h6-7,10H,3-5,8-9H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyOQIMLNPZNWITGQ-UHFFFAOYSA-N
MW371.54 g/mol
LogP4.31
Rot. Bonds3

About ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane

ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane (PubChem CID 145014951) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane.

Molecular Properties

Compound Nameethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
PubChem CID145014951
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Nameethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
SMILESCC.CCC.COC(=O)c1ccc(N2CCCCC2)cc1S(C)(=O)=O
InChIInChI=1S/C14H19NO4S.C3H8.C2H6/c1-19-14(16)12-7-6-11(10-13(12)20(2,17)18)15-8-4-3-5-9-15;1-3-2;1-2/h6-7,10H,3-5,8-9H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyOQIMLNPZNWITGQ-UHFFFAOYSA-N
XLogP4.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-butoxy-5-piperidin-1-ylbenzoate
CID 70668646
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 4-[5-(azepan-1-yl)-2-methylsulfonylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561084
1-(3-bromo-4-methylsulfonylphenyl)piperidine
CID 169336524
methyl 2-ethyl-4-(3-hydroxypiperidin-1-yl)-5-methylsulfonylbenzoate
CID 18920110
methyl 2-fluoro-5-pyrrolidin-1-ylpyridine-3-carboxylate
CID 171084326
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
methyl 6-piperidin-1-ylquinoline-2-carboxylate
CID 82247475
dimethyl 4-pyrrolidin-1-ylpyridine-2,6-dicarboxylate
CID 138673928
4-methoxy-3-methylsulfonyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 110424980
methyl 4-methyl-5-piperidin-1-ylpyridine-3-carboxylate
CID 90734289
methyl 2-oxo-7-pyrrolidin-1-ylchromene-3-carboxylate
CID 139267053

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane?
The IUPAC name of ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane (CID 145014951) is ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane.
What is the SMILES notation for ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane?
The canonical SMILES for ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane is CC.CCC.COC(=O)c1ccc(N2CCCCC2)cc1S(C)(=O)=O.
What is the InChIKey of ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane?
The InChIKey is OQIMLNPZNWITGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S.C3H8.C2H6/c1-19-14(16)12-7-6-11(10-13(12)20(2,17)18)15-8-4-3-5-9-15;1-3-2;1-2/h6-7,10H,3-5,8-9H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane?
ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane has a molecular weight of 371.54 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane is sourced from PubChem (CID 145014951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).