methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate

C14H18FNO4S — CID 103833685

IUPACmethyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCCCC1CC1
InChIInChI=1S/C14H18FNO4S/c1-20-14(17)12-7-6-11(15)9-13(12)21(18,19)16-8-2-3-10-4-5-10/h6-7,9-10,16H,2-5,8H2,1H3
InChIKeyXXKAYJXPUKOZLK-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.08
Rot. Bonds7

About methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate

methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate (PubChem CID 103833685) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
PubChem CID103833685
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCCCC1CC1
InChIInChI=1S/C14H18FNO4S/c1-20-14(17)12-7-6-11(15)9-13(12)21(18,19)16-8-2-3-10-4-5-10/h6-7,9-10,16H,2-5,8H2,1H3
InChIKeyXXKAYJXPUKOZLK-UHFFFAOYSA-N
XLogP2.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate 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-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 2-(cyclopentyloxysulfamoyl)-4-fluorobenzoate
CID 102919619
methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
CID 103833498
methyl 4-fluoro-2-(furan-3-ylmethylsulfamoyl)benzoate
CID 103833532

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate (CID 103833685) is methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NCCCC1CC1.
What is the InChIKey of methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate?
The InChIKey is XXKAYJXPUKOZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-20-14(17)12-7-6-11(15)9-13(12)21(18,19)16-8-2-3-10-4-5-10/h6-7,9-10,16H,2-5,8H2,1H3.
What are the key properties of methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate?
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate has a molecular weight of 315.37 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 103833685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).