2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate

C16H22N2O5S — CID 9292825

IUPAC2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCC(=O)NCCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-13(19)17-9-12-23-16(20)14-5-7-15(8-6-14)24(21,22)18-10-3-2-4-11-18/h5-8H,2-4,9-12H2,1H3,(H,17,19)
InChIKeyFYJYMWSEFNRHGX-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.15
Rot. Bonds6

About 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate

2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 9292825) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
PubChem CID9292825
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate
SMILESCC(=O)NCCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C16H22N2O5S/c1-13(19)17-9-12-23-16(20)14-5-7-15(8-6-14)24(21,22)18-10-3-2-4-11-18/h5-8H,2-4,9-12H2,1H3,(H,17,19)
InChIKeyFYJYMWSEFNRHGX-UHFFFAOYSA-N
XLogP1.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 154024928
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010048
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 27010046
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557835
(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
CID 2556899
N-[2-(2-methoxyethylamino)-2-oxoethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 24542872
(3,3-dimethyl-2-oxobutyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553743

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate (CID 9292825) is 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate is CC(=O)NCCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FYJYMWSEFNRHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-13(19)17-9-12-23-16(20)14-5-7-15(8-6-14)24(21,22)18-10-3-2-4-11-18/h5-8H,2-4,9-12H2,1H3,(H,17,19).
What are the key properties of 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate?
2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 354.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9292825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).