[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C22H25ClN2O5S — CID 7044391

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCc1ccccc1
InChIInChI=1S/C22H25ClN2O5S/c23-19-10-9-18(15-20(19)31(28,29)25-13-5-2-6-14-25)22(27)30-16-21(26)24-12-11-17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,24,26)
InChIKeyBOLOGTOMZBJKER-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.03
Rot. Bonds8

About [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 7044391) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID7044391
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCc1ccccc1
InChIInChI=1S/C22H25ClN2O5S/c23-19-10-9-18(15-20(19)31(28,29)25-13-5-2-6-14-25)22(27)30-16-21(26)24-12-11-17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,24,26)
InChIKeyBOLOGTOMZBJKER-UHFFFAOYSA-N
XLogP3.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 7044391) is [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BOLOGTOMZBJKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-19-10-9-18(15-20(19)31(28,29)25-13-5-2-6-14-25)22(27)30-16-21(26)24-12-11-17-7-3-1-4-8-17/h1,3-4,7-10,15H,2,5-6,11-14,16H2,(H,24,26).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 464.97 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7044391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).