ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate

C21H28N4O5S — CID 53085575

IUPACethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1
InChIInChI=1S/C21H28N4O5S/c1-4-30-21(27)17-5-7-18(8-6-17)23-20(26)16-9-11-25(12-10-16)31(28,29)19-13-24(14-22-19)15(2)3/h5-8,13-16H,4,9-12H2,1-3H3,(H,23,26)
InChIKeyGQRNEJFVLDXWII-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.68
Rot. Bonds7

About ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate (PubChem CID 53085575) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
PubChem CID53085575
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1
InChIInChI=1S/C21H28N4O5S/c1-4-30-21(27)17-5-7-18(8-6-17)23-20(26)16-9-11-25(12-10-16)31(28,29)19-13-24(14-22-19)15(2)3/h5-8,13-16H,4,9-12H2,1-3H3,(H,23,26)
InChIKeyGQRNEJFVLDXWII-UHFFFAOYSA-N
XLogP2.68
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085553
N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085593
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
N-(3-chlorophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085539
N-(4-ethoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085419
1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53085439
N-(2-phenylpropyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085590
N-(4-acetylphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085413
1-(1-methylimidazol-4-yl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide
CID 53085431
N-[(4-chlorophenyl)methyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085542
1-(1-ethylimidazol-4-yl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 53085516
(3R)-N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073543

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate (CID 53085575) is ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
The InChIKey is GQRNEJFVLDXWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-4-30-21(27)17-5-7-18(8-6-17)23-20(26)16-9-11-25(12-10-16)31(28,29)19-13-24(14-22-19)15(2)3/h5-8,13-16H,4,9-12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate has a molecular weight of 448.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53085575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).