ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate

C21H26N2O6S2 — CID 2999650

IUPACethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C21H26N2O6S2/c1-3-28-21(25)16-10-12-23(13-11-16)19(24)15-29-18-8-6-17(7-9-18)22(2)31(26,27)20-5-4-14-30-20/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyBDHOWULKBUEXTG-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.75
Rot. Bonds8

About ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate (PubChem CID 2999650) has the molecular formula C21H26N2O6S2 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate
PubChem CID2999650
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Nameethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C21H26N2O6S2/c1-3-28-21(25)16-10-12-23(13-11-16)19(24)15-29-18-8-6-17(7-9-18)22(2)31(26,27)20-5-4-14-30-20/h4-9,14,16H,3,10-13,15H2,1-2H3
InChIKeyBDHOWULKBUEXTG-UHFFFAOYSA-N
XLogP2.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate (CID 2999650) is ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate?
The InChIKey is BDHOWULKBUEXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-3-28-21(25)16-10-12-23(13-11-16)19(24)15-29-18-8-6-17(7-9-18)22(2)31(26,27)20-5-4-14-30-20/h4-9,14,16H,3,10-13,15H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2999650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).