ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride

C16H25ClN2O4S — CID 119984527

IUPACethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC(C(C)N)C2)cc1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-3-22-16(19)13-6-8-15(9-7-13)23(20,21)18-10-4-5-14(11-18)12(2)17;/h6-9,12,14H,3-5,10-11,17H2,1-2H3;1H
InChIKeySYOHAWPCHPIJBS-UHFFFAOYSA-N
MW376.91 g/mol
LogP2.03
Rot. Bonds5

About ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride

ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119984527) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119984527
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Nameethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCC(C(C)N)C2)cc1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-3-22-16(19)13-6-8-15(9-7-13)23(20,21)18-10-4-5-14(11-18)12(2)17;/h6-9,12,14H,3-5,10-11,17H2,1-2H3;1H
InChIKeySYOHAWPCHPIJBS-UHFFFAOYSA-N
XLogP2.03
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
(1R)-1-[(3R)-1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124684747
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984624
ethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylfuran-2-carboxylate
CID 119984436
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119984592
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
1-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583154

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119984527) is ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride is CCOC(=O)c1ccc(S(=O)(=O)N2CCCC(C(C)N)C2)cc1.Cl.
What is the InChIKey of ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is SYOHAWPCHPIJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-3-22-16(19)13-6-8-15(9-7-13)23(20,21)18-10-4-5-14(11-18)12(2)17;/h6-9,12,14H,3-5,10-11,17H2,1-2H3;1H.
What are the key properties of ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119984527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).