[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C24H29N3O6S — CID 55603686

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C24H29N3O6S/c1-24(2,3)23(30)26-19-8-6-17(7-9-19)21(28)16-33-22(29)18-10-13-27(14-11-18)34(31,32)20-5-4-12-25-15-20/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,26,30)
InChIKeyQVWKZBAPFLPRDF-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.89
Rot. Bonds7

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55603686) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55603686
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C24H29N3O6S/c1-24(2,3)23(30)26-19-8-6-17(7-9-19)21(28)16-33-22(29)18-10-13-27(14-11-18)34(31,32)20-5-4-12-25-15-20/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,26,30)
InChIKeyQVWKZBAPFLPRDF-UHFFFAOYSA-N
XLogP2.89
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602547
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602518
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602948
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 30926889
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641059
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641194
N-(4-piperidin-1-ylsulfonylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 55603379
N-(4-methylsulfanylphenyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46602451

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55603686) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is CC(C)(C)C(=O)Nc1ccc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is QVWKZBAPFLPRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-24(2,3)23(30)26-19-8-6-17(7-9-19)21(28)16-33-22(29)18-10-13-27(14-11-18)34(31,32)20-5-4-12-25-15-20/h4-9,12,15,18H,10-11,13-14,16H2,1-3H3,(H,26,30).
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55603686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).