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

C14H20FNO4S — CID 102919577

IUPAC2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H20FNO4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyOILQHIPJUMPKQD-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.58
Rot. Bonds7

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

2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 102919577) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID102919577
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H20FNO4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyOILQHIPJUMPKQD-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
CID 102931373
3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 79482166
2-[ethyl(1-methoxypropan-2-yl)sulfamoyl]-4-fluorobenzoic acid
CID 102919462
4-[ethyl(2-methylbutyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 79477863
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 102919575
N-ethyl-N-(2-ethylbutyl)-5-fluoro-2-(hydroxymethyl)benzenesulfonamide
CID 102919768
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416
5-[ethyl(2-methylbutyl)sulfamoyl]thiophene-3-carboxylic acid
CID 79477660

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid (CID 102919577) is 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid is CCC(C)CN(CC)S(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is OILQHIPJUMPKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(15)6-7-12(13)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 102919577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).