N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide

C12H17FN2O3S — CID 79682042

IUPACN-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
SMILESCC(SCC(O)CO)C(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H17FN2O3S/c1-7(19-6-9(17)5-16)12(18)15-11-4-8(14)2-3-10(11)13/h2-4,7,9,16-17H,5-6,14H2,1H3,(H,15,18)
InChIKeyACODQFBZNJSHJF-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.82
Rot. Bonds6

About N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide

N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide (PubChem CID 79682042) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
PubChem CID79682042
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC NameN-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
SMILESCC(SCC(O)CO)C(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H17FN2O3S/c1-7(19-6-9(17)5-16)12(18)15-11-4-8(14)2-3-10(11)13/h2-4,7,9,16-17H,5-6,14H2,1H3,(H,15,18)
InChIKeyACODQFBZNJSHJF-UHFFFAOYSA-N
XLogP0.82
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66105977
N-(4-aminophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79682480
N-(5-amino-2-fluorophenyl)-2-methylsulfanylpropanamide
CID 61024784
N-(5-amino-2-fluorophenyl)-2-benzylsulfanylpropanamide
CID 43098969
N-(5-amino-2-fluorophenyl)-2-(2-methoxyethylsulfanyl)propanamide
CID 43382522
N-(2-amino-4-methoxyphenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide
CID 79683036
(2S)-N-(5-chloro-2-fluorophenyl)-2-[(2R)-3-hydroxy-2-methylpropyl]sulfanylpropanamide
CID 95968650
N-(5-amino-2-fluorophenyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 61242685
N-(5-amino-2-fluorophenyl)-2-butoxypropanamide
CID 43267510
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
N-(4-amino-2-methoxyphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66104221
N-(5-amino-2-fluorophenyl)-2-propoxypropanamide
CID 43247874

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide (CID 79682042) is N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide is CC(SCC(O)CO)C(=O)Nc1cc(N)ccc1F.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
The InChIKey is ACODQFBZNJSHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-7(19-6-9(17)5-16)12(18)15-11-4-8(14)2-3-10(11)13/h2-4,7,9,16-17H,5-6,14H2,1H3,(H,15,18).
What are the key properties of N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide?
N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide has a molecular weight of 288.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-2-(2,3-dihydroxypropylsulfanyl)propanamide is sourced from PubChem (CID 79682042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).