[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate

C17H23N3O6S — CID 55506118

IUPAC[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H23N3O6S/c1-11(16(22)19-14-5-3-12(4-6-14)15(18)21)26-17(23)13-7-9-20(10-8-13)27(2,24)25/h3-6,11,13H,7-10H2,1-2H3,(H2,18,21)(H,19,22)
InChIKeyNBIQTZRNIMMQGY-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.33
Rot. Bonds6

About [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 55506118) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID55506118
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C17H23N3O6S/c1-11(16(22)19-14-5-3-12(4-6-14)15(18)21)26-17(23)13-7-9-20(10-8-13)27(2,24)25/h3-6,11,13H,7-10H2,1-2H3,(H2,18,21)(H,19,22)
InChIKeyNBIQTZRNIMMQGY-UHFFFAOYSA-N
XLogP0.33
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962258
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 40609067
N-(4-carbamoylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 1081285
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
[(2R)-1-anilino-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2511050
[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962259
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
(1-anilino-1-oxopropan-2-yl) 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42902203
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782484
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 24818350
[1-(4-chloroanilino)-1-oxopropan-2-yl] 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55322343

Frequently Asked Questions

What is the IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate (CID 55506118) is [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate is CC(OC(=O)C1CCN(S(C)(=O)=O)CC1)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is NBIQTZRNIMMQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-11(16(22)19-14-5-3-12(4-6-14)15(18)21)26-17(23)13-7-9-20(10-8-13)27(2,24)25/h3-6,11,13H,7-10H2,1-2H3,(H2,18,21)(H,19,22).
What are the key properties of [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate?
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55506118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).