5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid

C12H17FN2O2S — CID 113498932

IUPAC5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid
SMILESCCSCC(C)Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H17FN2O2S/c1-3-18-6-7(2)15-11-5-9(13)8(12(16)17)4-10(11)14/h4-5,7,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyRDYGLHLKTVMXLM-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.66
Rot. Bonds6

About 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid

5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid (PubChem CID 113498932) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid
PubChem CID113498932
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid
SMILESCCSCC(C)Nc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C12H17FN2O2S/c1-3-18-6-7(2)15-11-5-9(13)8(12(16)17)4-10(11)14/h4-5,7,15H,3,6,14H2,1-2H3,(H,16,17)
InChIKeyRDYGLHLKTVMXLM-UHFFFAOYSA-N
XLogP2.66
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 113394224
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
CID 113499160
2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507
2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
CID 113499352
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
CID 107151142
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535
methyl 2-amino-5-(1-ethylsulfanylpropan-2-ylamino)benzoate
CID 113499324
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
CID 106234211
5-amino-4-[(2,2-dimethylcyclopropyl)amino]-2-fluorobenzoic acid
CID 113394253
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
4-ethyl-5-fluoro-1-N-propan-2-ylbenzene-1,2-diamine
CID 162381619

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid?
The IUPAC name of 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid (CID 113498932) is 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid.
What is the SMILES notation for 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid?
The canonical SMILES for 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid is CCSCC(C)Nc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid?
The InChIKey is RDYGLHLKTVMXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-3-18-6-7(2)15-11-5-9(13)8(12(16)17)4-10(11)14/h4-5,7,15H,3,6,14H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid?
5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid has a molecular weight of 272.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid is sourced from PubChem (CID 113498932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).