[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate

C19H28N2O5S — CID 9338707

IUPAC[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCCCCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-2-3-5-12-20-18(22)15-26-19(23)16-8-10-17(11-9-16)27(24,25)21-13-6-4-7-14-21/h8-11H,2-7,12-15H2,1H3,(H,20,22)
InChIKeyTVAOZPDHRUPAQF-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.32
Rot. Bonds9

About [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 9338707) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID9338707
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCCCCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C19H28N2O5S/c1-2-3-5-12-20-18(22)15-26-19(23)16-8-10-17(11-9-16)27(24,25)21-13-6-4-7-14-21/h8-11H,2-7,12-15H2,1H3,(H,20,22)
InChIKeyTVAOZPDHRUPAQF-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-(pentylamino)ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 9081458
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9334670
[2-oxo-2-(pentylamino)ethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 9339792
[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
4-(azepan-1-ylsulfonyl)-N-hexylbenzamide
CID 8886320
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2432684
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553643
[2-oxo-2-(propylamino)ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545037
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 2532376

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 9338707) is [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate is CCCCCNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is TVAOZPDHRUPAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-2-3-5-12-20-18(22)15-26-19(23)16-8-10-17(11-9-16)27(24,25)21-13-6-4-7-14-21/h8-11H,2-7,12-15H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(pentylamino)ethyl] 4-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] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 9338707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).