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

C21H26N2O6S2 — CID 55733643

IUPACethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H26N2O6S2/c1-3-28-21(25)18-7-4-5-13-23(18)19(24)15-29-17-11-9-16(10-12-17)22(2)31(26,27)20-8-6-14-30-20/h6,8-12,14,18H,3-5,7,13,15H2,1-2H3
InChIKeyOKKPTOCKJQKRLJ-UHFFFAOYSA-N
MW466.58 g/mol
LogP2.90
Rot. Bonds8

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

ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate (PubChem CID 55733643) 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-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate
PubChem CID55733643
Molecular FormulaC21H26N2O6S2
Molecular Weight466.58 g/mol
Exact Mass466.12
IUPAC Nameethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C21H26N2O6S2/c1-3-28-21(25)18-7-4-5-13-23(18)19(24)15-29-17-11-9-16(10-12-17)22(2)31(26,27)20-8-6-14-30-20/h6,8-12,14,18H,3-5,7,13,15H2,1-2H3
InChIKeyOKKPTOCKJQKRLJ-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-N-[4-[2-oxo-2-(2-pyridin-4-ylazepan-1-yl)ethoxy]phenyl]thiophene-2-sulfonamide
CID 55764371
N-[4-[2-[(2S)-2-[(2R)-2-hydroxypropyl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
CID 97086808
N-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]-N-methylthiophene-2-sulfonamide
CID 112788312
N-methyl-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiophene-2-sulfonamide
CID 2380780
N-methyl-N-[4-[2-(4-methylidenepiperidin-1-yl)-2-oxoethoxy]phenyl]thiophene-2-sulfonamide
CID 56537916
N-methyl-N-[4-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethoxy]phenyl]thiophene-2-sulfonamide
CID 55330191
methyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 42982225
(2-amino-2-oxoethyl) 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 8820335
N-ethyl-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 26057856
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
N-cyclopropyl-N-(3-methylbutyl)-2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetamide
CID 55733038
2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 35358917

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate (CID 55733643) is ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate?
The InChIKey is OKKPTOCKJQKRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S2/c1-3-28-21(25)18-7-4-5-13-23(18)19(24)15-29-17-11-9-16(10-12-17)22(2)31(26,27)20-8-6-14-30-20/h6,8-12,14,18H,3-5,7,13,15H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate?
ethyl 1-[2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-2-carboxylate has a molecular weight of 466.58 g/mol, XLogP of 2.90, 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-2-carboxylate is sourced from PubChem (CID 55733643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).