ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate

C20H30N2O6S — CID 133265202

IUPACethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H30N2O6S/c1-5-18(19(23)22-13-11-15(12-14-22)20(24)27-6-2)28-17-9-7-16(8-10-17)21(3)29(4,25)26/h7-10,15,18H,5-6,11-14H2,1-4H3
InChIKeyMTJRMDMYRJBDMS-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.04
Rot. Bonds8

About ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate

ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate (PubChem CID 133265202) has the molecular formula C20H30N2O6S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate
PubChem CID133265202
Molecular FormulaC20H30N2O6S
Molecular Weight426.54 g/mol
Exact Mass426.18
IUPAC Nameethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C20H30N2O6S/c1-5-18(19(23)22-13-11-15(12-14-22)20(24)27-6-2)28-17-9-7-16(8-10-17)21(3)29(4,25)26/h7-10,15,18H,5-6,11-14H2,1-4H3
InChIKeyMTJRMDMYRJBDMS-UHFFFAOYSA-N
XLogP2.04
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(2R)-2-naphthalen-2-yloxybutanoyl]piperidine-4-carboxylate
CID 30392998
ethyl 1-[2-(N-methylsulfonyl-4-phenoxyanilino)propanoyl]piperidine-4-carboxylate
CID 2928913
methyl 1-[2-(4-ethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 132651627
ethyl 1-[2-methoxy-5-[methyl(methylsulfonyl)amino]benzoyl]piperidine-4-carboxylate
CID 30148619
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
methyl 1-(2-phenoxybutanoyl)piperidine-4-carboxylate
CID 3155107
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
CID 2980911
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118
N-cyclooctyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133231105
1-[(2S)-2-phenoxybutanoyl]piperidine-4-carboxamide
CID 895276
N-[4-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]oxyphenyl]-N-methylmethanesulfonamide
CID 133202386
ethyl 1-[2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]acetyl]piperidine-4-carboxylate
CID 21368070

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate (CID 133265202) is ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate?
The InChIKey is MTJRMDMYRJBDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O6S/c1-5-18(19(23)22-13-11-15(12-14-22)20(24)27-6-2)28-17-9-7-16(8-10-17)21(3)29(4,25)26/h7-10,15,18H,5-6,11-14H2,1-4H3.
What are the key properties of ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 133265202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).