[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C28H38N2O7S — CID 24819668

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC
InChIInChI=1S/C28H38N2O7S/c1-5-35-25-10-8-22(18-26(25)36-6-2)11-14-29-27(31)19-37-28(32)23-12-15-30(16-13-23)38(33,34)24-9-7-20(3)21(4)17-24/h7-10,17-18,23H,5-6,11-16,19H2,1-4H3,(H,29,31)
InChIKeyWQDQHHINFFPIKJ-UHFFFAOYSA-N
MW546.69 g/mol
LogP3.40
Rot. Bonds12

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 24819668) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID24819668
Molecular FormulaC28H38N2O7S
Molecular Weight546.69 g/mol
Exact Mass546.24
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC
InChIInChI=1S/C28H38N2O7S/c1-5-35-25-10-8-22(18-26(25)36-6-2)11-14-29-27(31)19-37-28(32)23-12-15-30(16-13-23)38(33,34)24-9-7-20(3)21(4)17-24/h7-10,17-18,23H,5-6,11-16,19H2,1-4H3,(H,29,31)
InChIKeyWQDQHHINFFPIKJ-UHFFFAOYSA-N
XLogP3.40
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42902263
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 46791211
1-(3,4-dimethylphenyl)sulfonyl-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethylpiperidine-4-carboxamide
CID 24548519
[2-oxo-2-(2-phenylethylamino)ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 18208902
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133155297
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(2-ethoxyphenoxy)acetamide
CID 108560702
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 2484340
1-(3,4-diethoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 45445124
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(3-oxo-6-piperidin-1-ylsulfonyl-1,4-benzothiazin-4-yl)acetamide
CID 46372416
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 29325206
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796843
1-(4-bromophenyl)sulfonyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 3607128

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 24819668) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccc(CCNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is WQDQHHINFFPIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O7S/c1-5-35-25-10-8-22(18-26(25)36-6-2)11-14-29-27(31)19-37-28(32)23-12-15-30(16-13-23)38(33,34)24-9-7-20(3)21(4)17-24/h7-10,17-18,23H,5-6,11-16,19H2,1-4H3,(H,29,31).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24819668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).