[2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate

C21H30N2O5S — CID 8568907

IUPAC[2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
SMILESCCCCCNC(=O)COC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H30N2O5S/c1-2-3-7-13-22-20(24)17-28-21(25)19-10-14-23(15-11-19)29(26,27)16-12-18-8-5-4-6-9-18/h4-6,8-9,12,16,19H,2-3,7,10-11,13-15,17H2,1H3,(H,22,24)/b16-12+
InChIKeyLTEUAIGLCVFFHG-FOWTUZBSSA-N
MW422.55 g/mol
LogP2.55
Rot. Bonds10

About [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate

[2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 8568907) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
PubChem CID8568907
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name[2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate
SMILESCCCCCNC(=O)COC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C21H30N2O5S/c1-2-3-7-13-22-20(24)17-28-21(25)19-10-14-23(15-11-19)29(26,27)16-12-18-8-5-4-6-9-18/h4-6,8-9,12,16,19H,2-3,7,10-11,13-15,17H2,1H3,(H,22,24)/b16-12+
InChIKeyLTEUAIGLCVFFHG-FOWTUZBSSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.55
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

ethyl 1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperidine-4-carboxylate
CID 26947501
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8756858
methyl 4-[[2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetyl]amino]butanoate
CID 8689645
N-[[4-(butanoylamino)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 55781450
N-[2-(benzylamino)-2-oxoethyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 39821898
N-[(4-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 7959643
N-[[2-(diethylaminomethyl)phenyl]methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 27335639
N-[(2R)-5-methylhexan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8000435
N-[2-(2-methylpiperidin-1-yl)ethyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 55723617

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate (CID 8568907) is [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate is CCCCCNC(=O)COC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is LTEUAIGLCVFFHG-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-2-3-7-13-22-20(24)17-28-21(25)19-10-14-23(15-11-19)29(26,27)16-12-18-8-5-4-6-9-18/h4-6,8-9,12,16,19H,2-3,7,10-11,13-15,17H2,1H3,(H,22,24)/b16-12+.
What are the key properties of [2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(pentylamino)ethyl] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.55, 10 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] 1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 8568907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).