3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid

C12H17FN2O4S — CID 61403638

IUPAC3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
SMILESCCNCCCNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H17FN2O4S/c1-2-14-6-3-7-15-20(18,19)11-8-9(12(16)17)4-5-10(11)13/h4-5,8,14-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyWGZKMACOVVAWIN-UHFFFAOYSA-N
MW304.34 g/mol
LogP0.80
Rot. Bonds8

About 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid

3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid (PubChem CID 61403638) has the molecular formula C12H17FN2O4S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
PubChem CID61403638
Molecular FormulaC12H17FN2O4S
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
SMILESCCNCCCNS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H17FN2O4S/c1-2-14-6-3-7-15-20(18,19)11-8-9(12(16)17)4-5-10(11)13/h4-5,8,14-15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyWGZKMACOVVAWIN-UHFFFAOYSA-N
XLogP0.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414
4-fluoro-3-(2-phenylethylsulfamoyl)benzoic acid
CID 3490945
4-fluoro-3-(3-morpholin-4-ylpropylsulfamoyl)benzoic acid
CID 4135399
4-fluoro-3-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615373
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
4-[3-(ethylamino)propylcarbamoylamino]-3-fluorobenzoic acid
CID 63189848
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
4-[3-(cyclopropylamino)propylsulfamoyl]-3-fluorobenzoic acid
CID 79177684

Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid (CID 61403638) is 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid is CCNCCCNS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid?
The InChIKey is WGZKMACOVVAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4S/c1-2-14-6-3-7-15-20(18,19)11-8-9(12(16)17)4-5-10(11)13/h4-5,8,14-15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid?
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid has a molecular weight of 304.34 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 61403638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).