methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride

C15H22ClFN2O4S — CID 119984692

IUPACmethyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C15H21FN2O4S.ClH/c1-10(17)11-4-3-7-18(9-11)23(20,21)14-8-12(16)5-6-13(14)15(19)22-2;/h5-6,8,10-11H,3-4,7,9,17H2,1-2H3;1H
InChIKeyXUSOPUYYYFMYKW-UHFFFAOYSA-N
MW380.87 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride

methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride (PubChem CID 119984692) has the molecular formula C15H22ClFN2O4S and a molecular weight of 380.87 g/mol. Its IUPAC name is methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
PubChem CID119984692
Molecular FormulaC15H22ClFN2O4S
Molecular Weight380.87 g/mol
Exact Mass380.10
IUPAC Namemethyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C15H21FN2O4S.ClH/c1-10(17)11-4-3-7-18(9-11)23(20,21)14-8-12(16)5-6-13(14)15(19)22-2;/h5-6,8,10-11H,3-4,7,9,17H2,1-2H3;1H
InChIKeyXUSOPUYYYFMYKW-UHFFFAOYSA-N
XLogP1.78
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119971509
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-4-fluorobenzoate
CID 120779192
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
1-[1-(2,5-difluoro-4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984585
(1S)-1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124553884
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
1-[1-(3-fluoro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710861
1-[1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710910
1-[1-(2-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120582967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride (CID 119984692) is methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride is COC(=O)c1ccc(F)cc1S(=O)(=O)N1CCCC(C(C)N)C1.Cl.
What is the InChIKey of methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
The InChIKey is XUSOPUYYYFMYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O4S.ClH/c1-10(17)11-4-3-7-18(9-11)23(20,21)14-8-12(16)5-6-13(14)15(19)22-2;/h5-6,8,10-11H,3-4,7,9,17H2,1-2H3;1H.
What are the key properties of methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride has a molecular weight of 380.87 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 119984692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).