N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide

C15H23FN2OS — CID 107748717

IUPACN-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
SMILESCC(C)C(C)SCCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C15H23FN2OS/c1-10(2)11(3)20-8-4-5-15(19)18-12-6-7-13(16)14(17)9-12/h6-7,9-11H,4-5,8,17H2,1-3H3,(H,18,19)
InChIKeyNSMRYRVNXMJQDR-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.90
Rot. Bonds7

About N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide

N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide (PubChem CID 107748717) has the molecular formula C15H23FN2OS and a molecular weight of 298.43 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
PubChem CID107748717
Molecular FormulaC15H23FN2OS
Molecular Weight298.43 g/mol
Exact Mass298.15
IUPAC NameN-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
SMILESCC(C)C(C)SCCCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C15H23FN2OS/c1-10(2)11(3)20-8-4-5-15(19)18-12-6-7-13(16)14(17)9-12/h6-7,9-11H,4-5,8,17H2,1-3H3,(H,18,19)
InChIKeyNSMRYRVNXMJQDR-UHFFFAOYSA-N
XLogP3.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-4-(4-hydroxybutan-2-ylsulfanyl)butanamide
CID 66138076
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
CID 60885575
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467
N-(3-amino-4-fluorophenyl)-3-(4-methylpentoxy)propanamide
CID 28995439
N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63834446
N-(3-amino-4-fluorophenyl)-3-[butyl(methyl)amino]propanamide
CID 18071143
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-butan-2-yloxypropanamide
CID 54943572
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

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide (CID 107748717) is N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide is CC(C)C(C)SCCCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide?
The InChIKey is NSMRYRVNXMJQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2OS/c1-10(2)11(3)20-8-4-5-15(19)18-12-6-7-13(16)14(17)9-12/h6-7,9-11H,4-5,8,17H2,1-3H3,(H,18,19).
What are the key properties of N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide?
N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide has a molecular weight of 298.43 g/mol, XLogP of 3.90, 7 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-(3-methylbutan-2-ylsulfanyl)butanamide is sourced from PubChem (CID 107748717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).