ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate

C14H22N2O5S — CID 119984436

IUPACethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC(C(C)N)C2)o1
InChIInChI=1S/C14H22N2O5S/c1-3-20-14(17)12-6-7-13(21-12)22(18,19)16-8-4-5-11(9-16)10(2)15/h6-7,10-11H,3-5,8-9,15H2,1-2H3
InChIKeyCRIMMGGGVOOVLN-UHFFFAOYSA-N
MW330.41 g/mol
LogP1.20
Rot. Bonds5

About ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate

ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate (PubChem CID 119984436) has the molecular formula C14H22N2O5S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
PubChem CID119984436
Molecular FormulaC14H22N2O5S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Nameethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC(C(C)N)C2)o1
InChIInChI=1S/C14H22N2O5S/c1-3-20-14(17)12-6-7-13(21-12)22(18,19)16-8-4-5-11(9-16)10(2)15/h6-7,10-11H,3-5,8-9,15H2,1-2H3
InChIKeyCRIMMGGGVOOVLN-UHFFFAOYSA-N
XLogP1.20
TPSA102.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984527
ethyl 5-[4-(1-methylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 55961655
ethyl 5-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylfuran-2-carboxylate;hydrochloride
CID 120779372
ethyl 5-[4-[(4-ethylphenyl)carbamoyl]piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650662
ethyl 5-[4-[2-[(2R)-oxolan-2-yl]acetyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 51949011
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
ethyl 5-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]sulfonylfuran-2-carboxylate
CID 60508886
ethyl 5-[2-(cyclopentylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55653262
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
1-[1-[4-(methylsulfonylmethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984637
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The IUPAC name of ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate (CID 119984436) is ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCC(C(C)N)C2)o1.
What is the InChIKey of ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
The InChIKey is CRIMMGGGVOOVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5S/c1-3-20-14(17)12-6-7-13(21-12)22(18,19)16-8-4-5-11(9-16)10(2)15/h6-7,10-11H,3-5,8-9,15H2,1-2H3.
What are the key properties of ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate?
ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate is sourced from PubChem (CID 119984436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).