[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C26H34N2O5S — CID 46811219

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H34N2O5S/c1-4-8-24(21-9-6-5-7-10-21)27-25(29)20(3)33-26(30)22-15-17-28(18-16-22)34(31,32)23-13-11-19(2)12-14-23/h5-7,9-14,20,22,24H,4,8,15-18H2,1-3H3,(H,27,29)
InChIKeyKDTWUZBAFHWKOG-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.99
Rot. Bonds9

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 46811219) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID46811219
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccccc1
InChIInChI=1S/C26H34N2O5S/c1-4-8-24(21-9-6-5-7-10-21)27-25(29)20(3)33-26(30)22-15-17-28(18-16-22)34(31,32)23-13-11-19(2)12-14-23/h5-7,9-14,20,22,24H,4,8,15-18H2,1-3H3,(H,27,29)
InChIKeyKDTWUZBAFHWKOG-UHFFFAOYSA-N
XLogP3.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 46811098
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442495
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
N-[(1R)-3-methyl-1-phenylbutyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 25478191
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670120
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670119
N-(3,3-diphenylpropyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 26796402
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 51730871
[1-[(1,1-dioxothiolan-3-yl)amino]-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 45354792
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41151037
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 46621333

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 46811219) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is CCCC(NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KDTWUZBAFHWKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-4-8-24(21-9-6-5-7-10-21)27-25(29)20(3)33-26(30)22-15-17-28(18-16-22)34(31,32)23-13-11-19(2)12-14-23/h5-7,9-14,20,22,24H,4,8,15-18H2,1-3H3,(H,27,29).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46811219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).