N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide

C13H19FN2O3S — CID 60885575

IUPACN-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
SMILESCC(C)S(=O)(=O)CCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2O3S/c1-9(2)20(18,19)7-3-4-13(17)16-10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyHPFJOTQUTBPXHL-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.95
Rot. Bonds6

About N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide

N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide (PubChem CID 60885575) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
PubChem CID60885575
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC NameN-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
SMILESCC(C)S(=O)(=O)CCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2O3S/c1-9(2)20(18,19)7-3-4-13(17)16-10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17)
InChIKeyHPFJOTQUTBPXHL-UHFFFAOYSA-N
XLogP1.95
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
CID 66138076
N-(3-amino-4-fluorophenyl)-3-(4-methylpentoxy)propanamide
CID 28995439
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
methyl 2-[3-(3-amino-4-fluoroanilino)-3-oxopropyl]sulfonylacetate
CID 43618130
N-(3-amino-4-fluorophenyl)-4-ethylsulfinylbutanamide
CID 61303441
N-(3-amino-4-fluorophenyl)-4-[methyl(2-methylbutyl)amino]butanamide
CID 43295364
N-(3-amino-4-fluorophenyl)-3-[2-(2-methoxyethoxy)ethoxy]propanamide
CID 104560204
N-(3-amino-4-fluorophenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695284
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572
N-(3-amino-4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879526
N-(3-amino-4-fluorophenyl)-3-(2-methylbutylsulfinyl)propanamide
CID 107753784

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide (CID 60885575) is N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide is CC(C)S(=O)(=O)CCCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide?
The InChIKey is HPFJOTQUTBPXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9(2)20(18,19)7-3-4-13(17)16-10-5-6-11(14)12(15)8-10/h5-6,8-9H,3-4,7,15H2,1-2H3,(H,16,17).
What are the key properties of N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide?
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide has a molecular weight of 302.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide is sourced from PubChem (CID 60885575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).