[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

C22H33N3O6S — CID 55423045

IUPAC[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H33N3O6S/c1-15(19(26)24-12-9-16-5-7-18(8-6-16)32(23,29)30)31-20(27)17-10-13-25(14-11-17)21(28)22(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,24,26)(H2,23,29,30)
InChIKeyMJHUICUKFFPJFM-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.21
Rot. Bonds7

About [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate

[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (PubChem CID 55423045) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
PubChem CID55423045
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H33N3O6S/c1-15(19(26)24-12-9-16-5-7-18(8-6-16)32(23,29)30)31-20(27)17-10-13-25(14-11-17)21(28)22(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,24,26)(H2,23,29,30)
InChIKeyMJHUICUKFFPJFM-UHFFFAOYSA-N
XLogP1.21
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 25483278
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 26009451
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 7958995
2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxo-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 108964998
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738290
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 18190934
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059374
[(2R)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 31711462
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059439
2-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 3875350
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate
CID 55937101
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate (CID 55423045) is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
The InChIKey is MJHUICUKFFPJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-15(19(26)24-12-9-16-5-7-18(8-6-16)32(23,29)30)31-20(27)17-10-13-25(14-11-17)21(28)22(2,3)4/h5-8,15,17H,9-14H2,1-4H3,(H,24,26)(H2,23,29,30).
What are the key properties of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate?
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 55423045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).