methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride

C16H24ClFN2O5S — CID 119992911

IUPACmethyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C16H23FN2O5S.ClH/c1-23-16(20)15-13(17)4-2-5-14(15)25(21,22)19-9-6-12(7-10-19)24-11-3-8-18;/h2,4-5,12H,3,6-11,18H2,1H3;1H
InChIKeyGOENSVOQYUONOG-UHFFFAOYSA-N
MW410.90 g/mol
LogP1.55
Rot. Bonds7

About methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride

methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride (PubChem CID 119992911) has the molecular formula C16H24ClFN2O5S and a molecular weight of 410.90 g/mol. Its IUPAC name is methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
PubChem CID119992911
Molecular FormulaC16H24ClFN2O5S
Molecular Weight410.90 g/mol
Exact Mass410.11
IUPAC Namemethyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C16H23FN2O5S.ClH/c1-23-16(20)15-13(17)4-2-5-14(15)25(21,22)19-9-6-12(7-10-19)24-11-3-8-18;/h2,4-5,12H,3,6-11,18H2,1H3;1H
InChIKeyGOENSVOQYUONOG-UHFFFAOYSA-N
XLogP1.55
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-6-fluorobenzoate
CID 119972305
3-[1-(3-bromo-2-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 120712427
methyl 4-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-3-chlorobenzoate;hydrochloride
CID 119992696
3-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992794
3-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992802
3-[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992677
3-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992755
methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate
CID 119992720
3-[1-(2-fluoro-6-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992686
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847
3-[1-[3-(methoxymethyl)phenyl]sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992775

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride?
The IUPAC name of methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride (CID 119992911) is methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride.
What is the SMILES notation for methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride?
The canonical SMILES for methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride is COC(=O)c1c(F)cccc1S(=O)(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride?
The InChIKey is GOENSVOQYUONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O5S.ClH/c1-23-16(20)15-13(17)4-2-5-14(15)25(21,22)19-9-6-12(7-10-19)24-11-3-8-18;/h2,4-5,12H,3,6-11,18H2,1H3;1H.
What are the key properties of methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride?
methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride has a molecular weight of 410.90 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-6-fluorobenzoate;hydrochloride is sourced from PubChem (CID 119992911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).