[2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C24H27ClN2O6S — CID 25344859

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1Cl
InChIInChI=1S/C24H27ClN2O6S/c25-21-7-3-2-6-19(21)23(28)17-33-24(29)20-16-18(34(30,31)27-10-4-1-5-11-27)8-9-22(20)26-12-14-32-15-13-26/h2-3,6-9,16H,1,4-5,10-15,17H2
InChIKeyOUGLCYPOCOOLSB-UHFFFAOYSA-N
MW507.01 g/mol
LogP3.39
Rot. Bonds7

About [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

[2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 25344859) has the molecular formula C24H27ClN2O6S and a molecular weight of 507.01 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID25344859
Molecular FormulaC24H27ClN2O6S
Molecular Weight507.01 g/mol
Exact Mass506.13
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1Cl
InChIInChI=1S/C24H27ClN2O6S/c25-21-7-3-2-6-19(21)23(28)17-33-24(29)20-16-18(34(30,31)27-10-4-1-5-11-27)8-9-22(20)26-12-14-32-15-13-26/h2-3,6-9,16H,1,4-5,10-15,17H2
InChIKeyOUGLCYPOCOOLSB-UHFFFAOYSA-N
XLogP3.39
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 25344859) is [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is OUGLCYPOCOOLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O6S/c25-21-7-3-2-6-19(21)23(28)17-33-24(29)20-16-18(34(30,31)27-10-4-1-5-11-27)8-9-22(20)26-12-14-32-15-13-26/h2-3,6-9,16H,1,4-5,10-15,17H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 507.01 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 25344859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).