methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride

C15H24Cl2FN3O4S — CID 119994378

IUPACmethyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O4S.2ClH/c1-23-15(20)14-12(16)4-2-5-13(14)24(21,22)18-6-3-9-19-10-7-17-8-11-19;;/h2,4-5,17-18H,3,6-11H2,1H3;2*1H
InChIKeyVGXMCZNEJVLBPG-UHFFFAOYSA-N
MW432.35 g/mol
LogP1.03
Rot. Bonds7

About methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride

methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride (PubChem CID 119994378) has the molecular formula C15H24Cl2FN3O4S and a molecular weight of 432.35 g/mol. Its IUPAC name is methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
PubChem CID119994378
Molecular FormulaC15H24Cl2FN3O4S
Molecular Weight432.35 g/mol
Exact Mass431.08
IUPAC Namemethyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
SMILESCOC(=O)c1c(F)cccc1S(=O)(=O)NCCCN1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22FN3O4S.2ClH/c1-23-15(20)14-12(16)4-2-5-13(14)24(21,22)18-6-3-9-19-10-7-17-8-11-19;;/h2,4-5,17-18H,3,6-11H2,1H3;2*1H
InChIKeyVGXMCZNEJVLBPG-UHFFFAOYSA-N
XLogP1.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
2-fluoro-6-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706459
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
CID 119994766
methyl 2-fluoro-6-(2-piperidin-3-ylethylsulfamoyl)benzoate;hydrochloride
CID 119979747
methyl 2-fluoro-6-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)benzoate
CID 120721448
methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
CID 119972822
3-fluoro-2-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966171
2-fluoro-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120707517
methyl 4-chloro-2-(2-piperazin-1-ylethylsulfamoyl)benzoate
CID 119966710
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473
4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 116527840
2,3,4-trifluoro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392644

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
The IUPAC name of methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride (CID 119994378) is methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride.
What is the SMILES notation for methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
The canonical SMILES for methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride is COC(=O)c1c(F)cccc1S(=O)(=O)NCCCN1CCNCC1.Cl.Cl.
What is the InChIKey of methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
The InChIKey is VGXMCZNEJVLBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O4S.2ClH/c1-23-15(20)14-12(16)4-2-5-13(14)24(21,22)18-6-3-9-19-10-7-17-8-11-19;;/h2,4-5,17-18H,3,6-11H2,1H3;2*1H.
What are the key properties of methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride?
methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride has a molecular weight of 432.35 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride is sourced from PubChem (CID 119994378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).