methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride

C15H21ClF3N3O4S — CID 120778601

IUPACmethyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C15H20F3N3O4S.ClH/c1-25-14(22)11-4-2-3-5-12(11)26(23,24)20-10-13(15(16,17)18)21-8-6-19-7-9-21;/h2-5,13,19-20H,6-10H2,1H3;1H
InChIKeyJLFLJONXPYELNR-UHFFFAOYSA-N
MW431.86 g/mol
LogP1.01
Rot. Bonds6

About methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride

methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride (PubChem CID 120778601) has the molecular formula C15H21ClF3N3O4S and a molecular weight of 431.86 g/mol. Its IUPAC name is methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride
PubChem CID120778601
Molecular FormulaC15H21ClF3N3O4S
Molecular Weight431.86 g/mol
Exact Mass431.09
IUPAC Namemethyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C15H20F3N3O4S.ClH/c1-25-14(22)11-4-2-3-5-12(11)26(23,24)20-10-13(15(16,17)18)21-8-6-19-7-9-21;/h2-5,13,19-20H,6-10H2,1H3;1H
InChIKeyJLFLJONXPYELNR-UHFFFAOYSA-N
XLogP1.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

2-ethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778781
2,3-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778813
methyl 5-methyl-4-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]furan-2-carboxylate
CID 120778384
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778525
2,3,4-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778702
2,4,5-trifluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778859
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
CID 120778647
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)quinoline-5-sulfonamide;hydrochloride
CID 120778493
2,5-difluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778544
2-methyl-3-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778853
5-fluoro-2-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide;hydrochloride
CID 120778621
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzenesulfonamide
CID 120778792

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride (CID 120778601) is methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride is COC(=O)c1ccccc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride?
The InChIKey is JLFLJONXPYELNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4S.ClH/c1-25-14(22)11-4-2-3-5-12(11)26(23,24)20-10-13(15(16,17)18)21-8-6-19-7-9-21;/h2-5,13,19-20H,6-10H2,1H3;1H.
What are the key properties of methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride?
methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride has a molecular weight of 431.86 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 120778601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).