2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid

C13H18FNO4S — CID 102919413

IUPAC2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCN(CC(C)C)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-4-15(8-9(2)3)20(18,19)12-7-10(14)5-6-11(12)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyQZCVIIYHUUVKRX-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.19
Rot. Bonds6

About 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid

2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 102919413) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID102919413
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCN(CC(C)C)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-4-15(8-9(2)3)20(18,19)12-7-10(14)5-6-11(12)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyQZCVIIYHUUVKRX-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919577
2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
CID 102919462
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
CID 102931373
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
2-[(4-fluoro-2-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62033701
5-[ethyl(2-methylpropyl)sulfamoyl]-2-hydroxybenzoic acid
CID 43273626
4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
N-ethyl-N-(2-ethylbutyl)-5-fluoro-2-(hydroxymethyl)benzenesulfonamide
CID 102919768

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid (CID 102919413) is 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid is CCN(CC(C)C)S(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is QZCVIIYHUUVKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-4-15(8-9(2)3)20(18,19)12-7-10(14)5-6-11(12)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 303.35 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 102919413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).