[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate

C19H28N2O5S — CID 9081458

IUPAC[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H28N2O5S/c1-2-3-5-11-20-18(22)15-26-19(23)16-9-8-10-17(14-16)27(24,25)21-12-6-4-7-13-21/h8-10,14H,2-7,11-13,15H2,1H3,(H,20,22)
InChIKeyDSMDGHLCOAQXSL-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.32
Rot. Bonds9

About [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 9081458) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID9081458
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESCCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H28N2O5S/c1-2-3-5-11-20-18(22)15-26-19(23)16-9-8-10-17(14-16)27(24,25)21-12-6-4-7-13-21/h8-10,14H,2-7,11-13,15H2,1H3,(H,20,22)
InChIKeyDSMDGHLCOAQXSL-UHFFFAOYSA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.32
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

[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 9338707
[2-oxo-2-(pentylamino)ethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 9339792
[2-oxo-2-(propylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7699376
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081447
[2-(butylamino)-2-oxoethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661075
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545042
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-oxo-2-(propylamino)ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829690

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 9081458) is [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate is CCCCCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is DSMDGHLCOAQXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-2-3-5-11-20-18(22)15-26-19(23)16-9-8-10-17(14-16)27(24,25)21-12-6-4-7-13-21/h8-10,14H,2-7,11-13,15H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 396.51 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9081458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).