methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride

C14H21ClN2O4S — CID 119963710

IUPACmethyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC(CN)CC2)c1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-3-2-4-13(9-12)21(18,19)16-7-5-11(10-15)6-8-16;/h2-4,9,11H,5-8,10,15H2,1H3;1H
InChIKeyHIZDEYINZHHTIU-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.25
Rot. Bonds4

About methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119963710) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119963710
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC(CN)CC2)c1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-3-2-4-13(9-12)21(18,19)16-7-5-11(10-15)6-8-16;/h2-4,9,11H,5-8,10,15H2,1H3;1H
InChIKeyHIZDEYINZHHTIU-UHFFFAOYSA-N
XLogP1.25
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
methyl 3-[(3R)-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzoate
CID 142526570
methyl 3-[4-(aminomethyl)piperidine-1-carbonyl]benzoate
CID 176515172
3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylbenzamide
CID 119990219
[1-(3-ethylsulfonylphenyl)sulfonylpiperidin-4-yl]methanamine
CID 119963784
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119963710) is methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1cccc(S(=O)(=O)N2CCC(CN)CC2)c1.Cl.
What is the InChIKey of methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is HIZDEYINZHHTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-3-2-4-13(9-12)21(18,19)16-7-5-11(10-15)6-8-16;/h2-4,9,11H,5-8,10,15H2,1H3;1H.
What are the key properties of methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119963710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).