methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride

C12H18ClFN2O4S — CID 119965118

IUPACmethyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC.Cl
InChIInChI=1S/C12H17FN2O4S.ClH/c1-14-6-3-7-15-20(17,18)11-8-9(13)4-5-10(11)12(16)19-2;/h4-5,8,14-15H,3,6-7H2,1-2H3;1H
InChIKeyCBWOTVDUHCEGDC-UHFFFAOYSA-N
MW340.80 g/mol
LogP0.92
Rot. Bonds7

About methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride

methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride (PubChem CID 119965118) has the molecular formula C12H18ClFN2O4S and a molecular weight of 340.80 g/mol. Its IUPAC name is methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
PubChem CID119965118
Molecular FormulaC12H18ClFN2O4S
Molecular Weight340.80 g/mol
Exact Mass340.07
IUPAC Namemethyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
SMILESCNCCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC.Cl
InChIInChI=1S/C12H17FN2O4S.ClH/c1-14-6-3-7-15-20(17,18)11-8-9(13)4-5-10(11)12(16)19-2;/h4-5,8,14-15H,3,6-7H2,1-2H3;1H
InChIKeyCBWOTVDUHCEGDC-UHFFFAOYSA-N
XLogP0.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.80
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
2,4-difluoro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43602835
methyl 2-chloro-4-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119043378
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride (CID 119965118) is methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride is CNCCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC.Cl.
What is the InChIKey of methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
The InChIKey is CBWOTVDUHCEGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S.ClH/c1-14-6-3-7-15-20(17,18)11-8-9(13)4-5-10(11)12(16)19-2;/h4-5,8,14-15H,3,6-7H2,1-2H3;1H.
What are the key properties of methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride?
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride has a molecular weight of 340.80 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 119965118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).