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

C16H23ClFN3O5S — CID 119971509

IUPACmethyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCCC(C(=O)NCCN)C1.Cl
InChIInChI=1S/C16H22FN3O5S.ClH/c1-25-16(22)13-5-4-12(17)9-14(13)26(23,24)20-8-2-3-11(10-20)15(21)19-7-6-18;/h4-5,9,11H,2-3,6-8,10,18H2,1H3,(H,19,21);1H
InChIKeyZUSBAZRJFMDDCY-UHFFFAOYSA-N
MW423.89 g/mol
LogP0.51
Rot. Bonds6

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

methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride (PubChem CID 119971509) has the molecular formula C16H23ClFN3O5S and a molecular weight of 423.89 g/mol. Its IUPAC name is methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
PubChem CID119971509
Molecular FormulaC16H23ClFN3O5S
Molecular Weight423.89 g/mol
Exact Mass423.10
IUPAC Namemethyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N1CCCC(C(=O)NCCN)C1.Cl
InChIInChI=1S/C16H22FN3O5S.ClH/c1-25-16(22)13-5-4-12(17)9-14(13)26(23,24)20-8-2-3-11(10-20)15(21)19-7-6-18;/h4-5,9,11H,2-3,6-8,10,18H2,1H3,(H,19,21);1H
InChIKeyZUSBAZRJFMDDCY-UHFFFAOYSA-N
XLogP0.51
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119984692
N-(2-aminoethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971281
methyl 4-fluoro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 103916501
methyl 4-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 119971268
N-(2-aminoethyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971282
N-(2-aminoethyl)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971498
methyl (3S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79031942
(3S)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbohydrazide
CID 125043565
N-(2-aminoethyl)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971495
N-(2-aminoethyl)-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 119971336
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride (CID 119971509) is methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride is COC(=O)c1ccc(F)cc1S(=O)(=O)N1CCCC(C(=O)NCCN)C1.Cl.
What is the InChIKey of methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
The InChIKey is ZUSBAZRJFMDDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O5S.ClH/c1-25-16(22)13-5-4-12(17)9-14(13)26(23,24)20-8-2-3-11(10-20)15(21)19-7-6-18;/h4-5,9,11H,2-3,6-8,10,18H2,1H3,(H,19,21);1H.
What are the key properties of methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride?
methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride has a molecular weight of 423.89 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-aminoethylcarbamoyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride is sourced from PubChem (CID 119971509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).