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

C14H20FNO4S — CID 79482166

IUPAC3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(14(17)18)6-7-12(13)15/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyHAPDHOYKKQQORV-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.58
Rot. Bonds7

About 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid

3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 79482166) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID79482166
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCC(C)CN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H20FNO4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(14(17)18)6-7-12(13)15/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyHAPDHOYKKQQORV-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

3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 79378930
2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919577
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
3-(diethylsulfamoyl)-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 55670053
5-[ethyl(2-methylbutyl)sulfamoyl]thiophene-3-carboxylic acid
CID 79477660
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
4-amino-2-[ethyl(2-methylbutyl)sulfamoyl]benzoic acid
CID 102931373
N-ethyl-4-fluoro-N-(2-methylbutyl)-3-sulfamoylbenzamide
CID 79472536
4-[ethyl(2-methylbutyl)sulfamoyl]-5-methylfuran-2-carboxylic acid
CID 79477863
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
3-(diethylsulfamoyl)-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4055507
N-benzyl-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 26534788

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid (CID 79482166) is 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid is CCC(C)CN(CC)S(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is HAPDHOYKKQQORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-4-10(3)9-16(5-2)21(19,20)13-8-11(14(17)18)6-7-12(13)15/h6-8,10H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid?
3-[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 3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 79482166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).