[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

C23H34N2O7S — CID 29325206

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H34N2O7S/c1-4-31-22(27)6-5-13-24-21(26)16-32-23(28)19-11-14-25(15-12-19)33(29,30)20-9-7-18(8-10-20)17(2)3/h7-10,17,19H,4-6,11-16H2,1-3H3,(H,24,26)
InChIKeyIFEVFIRENJDQQA-UHFFFAOYSA-N
MW482.60 g/mol
LogP2.21
Rot. Bonds11

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 29325206) has the molecular formula C23H34N2O7S and a molecular weight of 482.60 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID29325206
Molecular FormulaC23H34N2O7S
Molecular Weight482.60 g/mol
Exact Mass482.21
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C23H34N2O7S/c1-4-31-22(27)6-5-13-24-21(26)16-32-23(28)19-11-14-25(15-12-19)33(29,30)20-9-7-18(8-10-20)17(2)3/h7-10,17,19H,4-6,11-16H2,1-3H3,(H,24,26)
InChIKeyIFEVFIRENJDQQA-UHFFFAOYSA-N
XLogP2.21
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[2-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyloxy]acetyl]amino]butanoate
CID 42988744
[2-(3-methylbutylamino)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739748
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 43028510
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
N-[3-(methylamino)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 119430099
N-(3-aminobutyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119495455
[2-oxo-2-(pentylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 34941271
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 9334670
ethyl 4-[[2-[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]oxyacetyl]amino]butanoate
CID 16565565
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24819668
N-[2-(ethylamino)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119505248

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate (CID 29325206) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)CCCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is IFEVFIRENJDQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7S/c1-4-31-22(27)6-5-13-24-21(26)16-32-23(28)19-11-14-25(15-12-19)33(29,30)20-9-7-18(8-10-20)17(2)3/h7-10,17,19H,4-6,11-16H2,1-3H3,(H,24,26).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 2.21, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 29325206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).