methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate

C13H15FN2O4S — CID 103833465

IUPACmethyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N(C)CC(C)C#N
InChIInChI=1S/C13H15FN2O4S/c1-9(7-15)8-16(2)21(18,19)12-6-10(14)4-5-11(12)13(17)20-3/h4-6,9H,8H2,1-3H3
InChIKeyJPFNNFXYLNJGTA-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.39
Rot. Bonds5

About methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate

methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 103833465) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate
PubChem CID103833465
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)N(C)CC(C)C#N
InChIInChI=1S/C13H15FN2O4S/c1-9(7-15)8-16(2)21(18,19)12-6-10(14)4-5-11(12)13(17)20-3/h4-6,9H,8H2,1-3H3
InChIKeyJPFNNFXYLNJGTA-UHFFFAOYSA-N
XLogP1.39
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-chloro-4-[2-cyanopropyl(methyl)sulfamoyl]benzoate
CID 51107312
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
methyl 3-[(2-amino-5-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61140729
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
N-(2-cyanopropyl)-3-fluoro-N-methylbenzenesulfonamide
CID 42961147
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
CID 103835718
methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919539
3-bromo-4-[2-cyanopropyl(methyl)sulfamoyl]benzoic acid
CID 60951075
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate (CID 103833465) is methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)N(C)CC(C)C#N.
What is the InChIKey of methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is JPFNNFXYLNJGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-9(7-15)8-16(2)21(18,19)12-6-10(14)4-5-11(12)13(17)20-3/h4-6,9H,8H2,1-3H3.
What are the key properties of methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 314.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyanopropyl(methyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 103833465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).