(2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

C21H24N2O5S — CID 2568494

IUPAC(2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24N2O5S/c1-16-10-11-17(14-19(16)29(26,27)23-12-6-3-7-13-23)21(25)28-15-20(24)22-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,24)
InChIKeyZFXDXZFSEXJSEK-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.97
Rot. Bonds6

About (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate

(2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 2568494) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
PubChem CID2568494
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H24N2O5S/c1-16-10-11-17(14-19(16)29(26,27)23-12-6-3-7-13-23)21(25)28-15-20(24)22-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,24)
InChIKeyZFXDXZFSEXJSEK-UHFFFAOYSA-N
XLogP2.97
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate (CID 2568494) is (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is ZFXDXZFSEXJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-16-10-11-17(14-19(16)29(26,27)23-12-6-3-7-13-23)21(25)28-15-20(24)22-18-8-4-2-5-9-18/h2,4-5,8-11,14H,3,6-7,12-13,15H2,1H3,(H,22,24).
What are the key properties of (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate?
(2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 416.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2568494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).