methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate

C15H22N2O4S — CID 119974740

IUPACmethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(C)N)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-11(16)12-7-9-17(10-8-12)22(19,20)14-5-3-13(4-6-14)15(18)21-2/h3-6,11-12H,7-10,16H2,1-2H3
InChIKeyQUFIBMNEJHVCJZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.22
Rot. Bonds4

About methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate

methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 119974740) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID119974740
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(C)N)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-11(16)12-7-9-17(10-8-12)22(19,20)14-5-3-13(4-6-14)15(18)21-2/h3-6,11-12H,7-10,16H2,1-2H3
InChIKeyQUFIBMNEJHVCJZ-UHFFFAOYSA-N
XLogP1.22
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.22
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-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide
CID 63597099
N-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 119974725
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 119975015
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
1-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 119974952
methyl 4-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 120779154
ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984527
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
1-[1-[4-(2-methylpropyl)phenyl]sulfonylpiperidin-4-yl]ethanamine
CID 119975031

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate (CID 119974740) is methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)N2CCC(C(C)N)CC2)cc1.
What is the InChIKey of methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is QUFIBMNEJHVCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-11(16)12-7-9-17(10-8-12)22(19,20)14-5-3-13(4-6-14)15(18)21-2/h3-6,11-12H,7-10,16H2,1-2H3.
What are the key properties of methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate?
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 326.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 119974740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).