ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate

C21H30N2O6S — CID 2971625

IUPACethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)CC1
InChIInChI=1S/C21H30N2O6S/c1-3-28-21(25)17-8-12-22(13-9-17)20(24)15-29-19-7-6-18(14-16(19)2)30(26,27)23-10-4-5-11-23/h6-7,14,17H,3-5,8-13,15H2,1-2H3
InChIKeyUEHCMIARKSEGFF-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.96
Rot. Bonds7

About ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate (PubChem CID 2971625) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate
PubChem CID2971625
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Nameethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)CC1
InChIInChI=1S/C21H30N2O6S/c1-3-28-21(25)17-8-12-22(13-9-17)20(24)15-29-19-7-6-18(14-16(19)2)30(26,27)23-10-4-5-11-23/h6-7,14,17H,3-5,8-13,15H2,1-2H3
InChIKeyUEHCMIARKSEGFF-UHFFFAOYSA-N
XLogP1.96
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]piperidine-3-carboxylate
CID 4095236
2-(4-Piperidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 6459962
Ethyl 1-({4-[(isopropylamino)sulfonyl]phenoxy}acetyl)-4-piperidinecarboxylate
CID 1084699
1-[2-[4-[Benzyl(methyl)sulfamoyl]phenoxy]acetyl]piperidine-4-carboxamide
CID 1092909
Ethyl 4-{[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfonyl}-1-piperazinecarboxylate
CID 1092930
4-{[2-Methyl-4-(1-pyrrolidinylsulfonyl)phenoxy]acetyl}morpholine
CID 2226440
Ethyl 1-({4-[(tert-butylamino)sulfonyl]phenoxy}acetyl)-4-piperidinecarboxylate
CID 2950439
2-{4-[(isobutylamino)sulfonyl]-2-methylphenoxy}-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2966547
N-cyclohexyl-3-methyl-4-[2-(4-morpholinyl)-2-oxoethoxy]benzenesulfonamide
CID 2981791
2-{4-[(cyclohexylamino)sulfonyl]-2-methylphenoxy}-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2982475
[1-(4-Ethoxy-3-methyl-benzenesulfonyl)-piperidin-4-yl]-pyrrolidin-1-yl-methanone
CID 3162877
[1-(4-Ethoxy-3-methyl-benzenesulfonyl)-piperidin-4-yl]-morpholin-4-yl-methanone
CID 3162879

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate (CID 2971625) is ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2C)CC1.
What is the InChIKey of ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate?
The InChIKey is UEHCMIARKSEGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-3-28-21(25)17-8-12-22(13-9-17)20(24)15-29-19-7-6-18(14-16(19)2)30(26,27)23-10-4-5-11-23/h6-7,14,17H,3-5,8-13,15H2,1-2H3.
What are the key properties of ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2971625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).