[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

C22H27N3O6S — CID 55641119

IUPAC[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCOc1ccccc1C(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H27N3O6S/c1-16(19-7-3-4-8-20(19)30-2)24-21(26)15-31-22(27)17-9-12-25(13-10-17)32(28,29)18-6-5-11-23-14-18/h3-8,11,14,16-17H,9-10,12-13,15H2,1-2H3,(H,24,26)
InChIKeyMXMXLRIKJINJKK-UHFFFAOYSA-N
MW461.54 g/mol
LogP1.91
Rot. Bonds8

About [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641119) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641119
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCOc1ccccc1C(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H27N3O6S/c1-16(19-7-3-4-8-20(19)30-2)24-21(26)15-31-22(27)17-9-12-25(13-10-17)32(28,29)18-6-5-11-23-14-18/h3-8,11,14,16-17H,9-10,12-13,15H2,1-2H3,(H,24,26)
InChIKeyMXMXLRIKJINJKK-UHFFFAOYSA-N
XLogP1.91
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999654
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641059
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641034
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641194
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylphenoxy]acetamide
CID 28554611
N-(1-pyridin-3-ylethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43066226
[2-(2-fluorophenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46603007
[2-(4-ethylphenyl)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602564
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 28552177
N-pentan-2-yl-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 46407164

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641119) is [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is COc1ccccc1C(C)NC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is MXMXLRIKJINJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-16(19-7-3-4-8-20(19)30-2)24-21(26)15-31-22(27)17-9-12-25(13-10-17)32(28,29)18-6-5-11-23-14-18/h3-8,11,14,16-17H,9-10,12-13,15H2,1-2H3,(H,24,26).
What are the key properties of [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).