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

C22H27N3O5S — CID 55641059

IUPAC[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-17-5-2-3-6-18(17)8-12-24-21(26)16-30-22(27)19-9-13-25(14-10-19)31(28,29)20-7-4-11-23-15-20/h2-7,11,15,19H,8-10,12-14,16H2,1H3,(H,24,26)
InChIKeyBVDYXCWWJBSLCI-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.69
Rot. Bonds8

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

[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (PubChem CID 55641059) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
PubChem CID55641059
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
SMILESCc1ccccc1CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C22H27N3O5S/c1-17-5-2-3-6-18(17)8-12-24-21(26)16-30-22(27)19-9-13-25(14-10-19)31(28,29)20-7-4-11-23-15-20/h2-7,11,15,19H,8-10,12-14,16H2,1H3,(H,24,26)
InChIKeyBVDYXCWWJBSLCI-UHFFFAOYSA-N
XLogP1.69
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641034
[2-[di(propan-2-yl)amino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602604
[2-(N-methylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602467
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641119
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641194
2-(4-methylphenoxy)ethyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602851
[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
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 41036184
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55603686
1-(benzenesulfonyl)-N-(2-pyridin-3-ylethyl)piperidine-4-carboxamide
CID 31398646

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate (CID 55641059) is [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is Cc1ccccc1CCNC(=O)COC(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is BVDYXCWWJBSLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-17-5-2-3-6-18(17)8-12-24-21(26)16-30-22(27)19-9-13-25(14-10-19)31(28,29)20-7-4-11-23-15-20/h2-7,11,15,19H,8-10,12-14,16H2,1H3,(H,24,26).
What are the key properties of [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate?
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 55641059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).