[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

C26H34N2O5S — CID 42977540

IUPAC[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCc1ccccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C26H34N2O5S/c1-6-21-9-7-8-10-23(21)27-24(29)16-33-26(30)22-11-13-28(14-12-22)34(31,32)25-19(4)17(2)15-18(3)20(25)5/h7-10,15,22H,6,11-14,16H2,1-5H3,(H,27,29)
InChIKeyITVKLZDSKRMBDO-UHFFFAOYSA-N
MW486.63 g/mol
LogP4.07
Rot. Bonds7

About [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 42977540) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID42977540
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCc1ccccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1
InChIInChI=1S/C26H34N2O5S/c1-6-21-9-7-8-10-23(21)27-24(29)16-33-26(30)22-11-13-28(14-12-22)34(31,32)25-19(4)17(2)15-18(3)20(25)5/h7-10,15,22H,6,11-14,16H2,1-5H3,(H,27,29)
InChIKeyITVKLZDSKRMBDO-UHFFFAOYSA-N
XLogP4.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 16592262
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46611961
[2-oxo-2-(quinolin-5-ylamino)ethyl] 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 24593960
[2-(2-acetylanilino)-2-oxoethyl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150970
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609342
(3-methoxyphenyl)methyl 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27026066
[2-(2-ethylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981318
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411257
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16620037
[2-(2-methylanilino)-2-oxoethyl] 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 46822544
N-[(2-chlorophenyl)methyl]-N-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27773885

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (CID 42977540) is [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is CCc1ccccc1NC(=O)COC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is ITVKLZDSKRMBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-6-21-9-7-8-10-23(21)27-24(29)16-33-26(30)22-11-13-28(14-12-22)34(31,32)25-19(4)17(2)15-18(3)20(25)5/h7-10,15,22H,6,11-14,16H2,1-5H3,(H,27,29).
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 486.63 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42977540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).