2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid

C13H18FNO5S — CID 102919462

IUPAC2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCN(C(C)COC)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H18FNO5S/c1-4-15(9(2)8-20-3)21(18,19)12-7-10(14)5-6-11(12)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyKDLVTCXOOSMWJA-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.57
Rot. Bonds7

About 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid

2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 102919462) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID102919462
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCN(C(C)COC)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H18FNO5S/c1-4-15(9(2)8-20-3)21(18,19)12-7-10(14)5-6-11(12)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyKDLVTCXOOSMWJA-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
2-bromo-N-ethyl-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61060177
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919577
4-amino-2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 102931550
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
4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
5-fluoro-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 63292652
4-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-1-methylpyrrole-2-carboxylic acid
CID 60952297
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid (CID 102919462) is 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid is CCN(C(C)COC)S(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is KDLVTCXOOSMWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-4-15(9(2)8-20-3)21(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(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid?
2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 102919462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).