N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide

C15H21FN2O2S — CID 62994992

IUPACN-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide
SMILESNc1cc(F)ccc1NC(=O)CCCSC1CCOCC1
InChIInChI=1S/C15H21FN2O2S/c16-11-3-4-14(13(17)10-11)18-15(19)2-1-9-21-12-5-7-20-8-6-12/h3-4,10,12H,1-2,5-9,17H2,(H,18,19)
InChIKeyHGUDOIGEWYAHMV-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.04
Rot. Bonds6

About N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide

N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide (PubChem CID 62994992) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide
PubChem CID62994992
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC NameN-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide
SMILESNc1cc(F)ccc1NC(=O)CCCSC1CCOCC1
InChIInChI=1S/C15H21FN2O2S/c16-11-3-4-14(13(17)10-11)18-15(19)2-1-9-21-12-5-7-20-8-6-12/h3-4,10,12H,1-2,5-9,17H2,(H,18,19)
InChIKeyHGUDOIGEWYAHMV-UHFFFAOYSA-N
XLogP3.04
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-amino-5-fluorophenyl)-2-(oxan-4-ylsulfanyl)acetamide
CID 62995341
N-(2-amino-4-fluorophenyl)-4-cyclopentylsulfinylbutanamide
CID 63115224
N-(4-amino-2-methoxyphenyl)-3-(oxan-4-ylsulfanyl)propanamide
CID 62996070
N-(2-amino-4-fluorophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982231
N-(2-amino-4-fluorophenyl)-2-(oxolan-3-yloxy)acetamide
CID 63557017
N-(2-amino-4-fluorophenyl)-4-(3-oxomorpholin-4-yl)butanamide
CID 79468585
N-(2-aminophenyl)-4-cyclohexylsulfanylbutanamide
CID 60884706
N-(2-amino-4-fluorophenyl)-N'-(1,2-oxazol-3-yl)heptanediamide
CID 45255722
N-(2-amino-4-fluorophenyl)-4-methoxybutanamide
CID 16785231
N-(2,4-difluorophenyl)-2-(oxan-4-yl)acetamide
CID 110863603
N-(2-amino-4-fluorophenyl)-4-methylpentanamide
CID 28776827
N-(2-amino-4-fluorophenyl)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butanamide
CID 106922142

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide (CID 62994992) is N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide is Nc1cc(F)ccc1NC(=O)CCCSC1CCOCC1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide?
The InChIKey is HGUDOIGEWYAHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-11-3-4-14(13(17)10-11)18-15(19)2-1-9-21-12-5-7-20-8-6-12/h3-4,10,12H,1-2,5-9,17H2,(H,18,19).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide?
N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide has a molecular weight of 312.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-(oxan-4-ylsulfanyl)butanamide is sourced from PubChem (CID 62994992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).