N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide

C12H17FN2O2S — CID 61303441

IUPACN-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
SMILESCCS(=O)CCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O2S/c1-2-18(17)7-3-4-12(16)15-9-5-6-10(13)11(14)8-9/h5-6,8H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyWDIHNRRWFXWXFI-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.90
Rot. Bonds6

About N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide

N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide (PubChem CID 61303441) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
PubChem CID61303441
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC NameN-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
SMILESCCS(=O)CCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O2S/c1-2-18(17)7-3-4-12(16)15-9-5-6-10(13)11(14)8-9/h5-6,8H,2-4,7,14H2,1H3,(H,15,16)
InChIKeyWDIHNRRWFXWXFI-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753784
N-(2-aminophenyl)-4-ethylsulfinylbutanamide
CID 61303639
N-(3-amino-4-fluorophenyl)-3-[butyl(methyl)amino]propanamide
CID 18071143
N-(3-amino-4-fluorophenyl)-4-(2-methylbutan-2-yloxy)butanamide
CID 28995533
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
N-(3-amino-4-fluorophenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695284
N-(3-amino-4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879526
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
CID 60885575
N-(3-amino-4-fluorophenyl)-3-(cyclopentylmethylsulfinyl)propanamide
CID 63119671
N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
CID 61243362
N-(3-amino-4-fluorophenyl)-3-hexoxypropanamide
CID 28995626

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide (CID 61303441) is N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide is CCS(=O)CCCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide?
The InChIKey is WDIHNRRWFXWXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c1-2-18(17)7-3-4-12(16)15-9-5-6-10(13)11(14)8-9/h5-6,8H,2-4,7,14H2,1H3,(H,15,16).
What are the key properties of N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide?
N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide has a molecular weight of 272.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide is sourced from PubChem (CID 61303441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).